ICDM 2019
Submission Management System
Main Site
Submission Guide
Register
Login
Participant List
Abstract List
Paper List
Access Mode
Contact
:: Abstract List ::

Page 1 (data 1 to 30 of 62) | Displayed ini 30 data/page
1 2 3 NEXT >>

1 Biology ABS-11

Water Quality in the Maintenance of Oreochromis niloticus through Environmentally Friendly Biofloc Technology
Endah Rita Sulistya Dewi, Ary Susatyo Nugroho, Maria Ulfah

Departement of Mathematics, Sciences and Information Technology, PGRI Semarang University


Abstract

This Population growth that continues to increase demands continuous availability of food. Aquaculture is one of the sectors of food production which has the highest growth rate in the world. Facing this opportunity, aquaculture is faced with several challenges related to limited natural resources such as water and land, as well as waste water from aquaculture. Furthermore, the application of best aquaculture practices in aquaculture product certification requires environmentally friendly aquaculture practices. Oreochromis niloticus tilapia is a type of freshwater consumption fish and is now a popular pet fish in freshwater ponds in Indonesia. This study aims to analyze water quality in the maintenance of Tilapia through environmentally friendly Biofloc technology. This research method was designed in the form of Research and Development. The results showed that the water quality was proper for pond operation using minimal water exchange, the development of dense microbial populations through the management of microbial populations could control the concentration of ammonia in the water. Bacteria in ponds form biofloc, producing microbial proteins that make it possible to recycle unused feed protein, so as to minimize pollution.

Keywords: Biofloc, Oreochromis niloticus, Environment Friendly

PermaLink | Plain Format | Corresponding Author (Endah Rita Sulistya Dewi)


2 Biology ABS-38

Novel shape analysis method for single bioparticles in aqueous solutions
Sou Ryuzaki(a,b*), Makusu Tsutsui(c), Masateru Taniguchi(c)

a, IMCE Kyushu University
b, JST PRESTO,
*ryuzaki[at]ms.ifoc.kyushu-u.ac.jp
c, ISIR Osaka University


Abstract

Rapid structural analysis methods for biomolecules and biomaterials consisting of single or several molecules in solution represent innovative technologies to reveal their functions because the functions strongly depend on their own structures. However, there presently exist no rapid structural analysis methods for single nanomaterials suspended in liquid environment. Nanopore sensors have been widely used to investigate the volume of particles and molecules passing through the pore by probing temporal changes in the ionic current pulses. These pulse sensors have been developed for not only size but also shape of analyte during recent years. Smaller aspect ratio defined as the ratio of the depth to the diameter and a high-speed current detection system provide greater spatial resolution, i.e. tomograms of a material passing through a nanopore. Here we will report the development of low-aspect-ratio nanopores with a spatial resolution of ca.35.5 nm and the 10 MHz-current-amplifier, resulting in realization of ultrafast time resolutions of 1.0 μs for the tomography analysis of a material passing through a nanopore. Combining state-of-the-art technologies with multiphysics simulation methods to translate ionic current data into tomograms of nanomaterials passing through a nanopore, we have achieved rapid structural analysis of single and dabble polystyrene (Pst) beads, and bionanomaterials such as E-colis in aqueous solutions [1]. In addition, we will also report plasmonic nanopore devices, which enable us to detect Surface-enhanced Raman Spectrum of a material inside a nanopore. The nanopore devices will be innovative technologies for the fields of nanobiodevices and structural biology. [1] S. Ryuzaki, et al., Nanotechnology 28 (2017) 15550

Keywords: nanopore

PermaLink | Plain Format | Corresponding Author (Sou Ryuzaki)


3 Biology ABS-44

Potential of Ketapang Seed Oil (Terminalia catappa Linn) as Basic Material Mono-diglyceride Biodegradable Surfactant
Ery Fatarina Purwaningtyas (1*) ; Khoir Fadilah(2)

1*)Lecture staff in Chemical Engineering Department, University of 17 Agustus 1945 Semarang
2) Students of the Chemical Engineering Department, University of 17 Agustus 1945, Semarang


Abstract

Surfactants are widely used in pharmaceuticals, perfumes, cosmetics, food and beverages. One type of surfactant produced from the synthesis of palm oil is mono-diglyceride which can function as an emulsifier. Ketapang (Terminalia catappa Linn) is a beach tree with a wide spread area, whose seeds have not been utilized optimally. The content of Ketapang seed oil has the potential to be converted into mono-diglyceride surfactant.
This study uses experimental laboratory methods, while parameter optimization is done by the two level factorial design method. The raw materials used were Ketapang seeds from around the campus of Semarang 17 Agustus 1945 University, n-butanol solvents, glycerol, MgO catalysts. During the glycerolysis process, 8 run experiments were carried out with 3 variables which changed in temperature (60 & 90OC); MgO catalyst (2 & 4%) and solvent / 10 g oil volume 20 and 40 ml, while the variable is the weight of 25 gram ketapang seed oil; stirring speed of 400 rpm; reaction time of 4 hours; ratio of glycerol 2.5 ml / 10 g oil; and 24-hour deposition time.
From the results of the study, the influential variable is temperature. The optimum results were obtained at conditions of 90OC, 4% MgO catalyst, solvent volume of 20 ml / 10g ketapang seed oil and yield 18.27 %. The resulting surfactant has the characteristics of acid number 57.2 mg KOH / gr, saponification number 218 mg KOH / gr. Surfactant has HLB value 14.75, meaning that the surfactant functions as an O / W type emulsifier or as detergent agent.

Keywords: ketapang seed oil, glycerolysis, surfactant

PermaLink | Plain Format | Corresponding Author (Ery Fatarina Purwaningtyas)


4 Biology ABS-46

Carotenoid Dynamics Free and Bound to Pigment Protein Complexes: The Role of the 11Bu- State
Ferdy S. Rondonuwu

Department of Physics, Faculty of Science and Mathematics, Universitas Kristen Satya Wacana, Jl. Diponegoro 52-60, Salatiga, Indonesia


Abstract

Introduction
The study focuses on the light-harvesting function of carotenoids. How carotenoids capture the photon energy and efficiently transfer its singlet energy to the neighboring bacteriochlorophyll in the pigment-protein antenna complexes (LH2) has been studied. The 11Bu- state in the light-harvesting function are critically investigated, tracing the excited-state dynamics of carotenoids free in solution and bound to the LH2.


Aim of the study
The goal of this study is to reveal the detailed mechanisms of light-harvesting function. The research focuses on the roles of the 11Bu- state in the light-harvesting function of Cars. A series of investigations were carried out to critically examine the roles of the 11Bu- state in the light-harvesting function.

Method
The internal conversion processes in Cars were investigated by the use of subpicosecond time-resolved absorption spectroscopy for a series of Cars in solution and bound to the pigment-protein antenna complexes. including neurosporene (n = 9), spheroidene (n = 10), lycopene (n = 11), anhydrorhodovibrin (n = 12) and spirilloxanthin (n = 13). The SVD and global fitting were applied to of spectral-data matrices.

Results
The results lead to a branched relaxation scheme of energy deactivation including (1) the singlet internal conversion in the sequence of 11Bu- 11Bu- > 21Ag- > 11Ag- (ground), and (2) the singlet-to-triplet conversion of 11Bu- > 13Ag followed by triplet internal conversion of 13Ag > 13Bu. The relaxation scheme took place in subpicosecond to decapicosecond time scales.

Conclusion
The 11Bu- state plays essential roles in light-harvesting mechanisms as a mediator state in the process of internal conversion, an acceptor state in the Car-to-BChl singlet-energy transfer and a precursor state for the rapid formation of the Car triplet state.

Keywords: Carotenoid singlet energy, relaxation scheme, SVD, Light-harvesting

PermaLink | Plain Format | Corresponding Author (Ferdy Semuel Rondonuwu)


5 Biology ABS-51

Phosphorus recovery through crystallization of struvite (MgNH4PO4.6H2O): From basic research to applications
S.Muryanto

Department of Chemical Engineering,
Universitas 17 Agustus 1945 Semarang


Abstract

Phosphorus (P) is the eleventh most abundant element on Earth and is essential for life, but its presence in surplus quantities is problematic. Excessive P is responsible for eutrophication of water bodies which causes deterioration of aquatic environments, naturally and economically. Also, excess of P instigates operational problems for industrial facilities due to scale formation and accumulation, which may considerably hamper heat and mass transfer and translates into substantial financial loss. In many cases, the major component of the scale is a phosphate mineral (MgNH4PO4.6H2O), widely known as struvite. In contrast, due to its low solubility and its P content, struvite is an excellent fertilizer. The primary source of P is the phosphate rock, a non-renewable resource, of which about 80% is used as raw material for fertilizers. In line with increasing global population, demand for fertilizers increases rapidly, resulting in the dwindling availability of P world-wide. Thus serious attention is paid for P recovery and reuse. This paper focuses on P recovery from wastewater through crystallization of struvite. Firstly, a brief description of the theory of crystallization is presented. Then, basic research on crystallization of struvite is discussed. Finally, the different processes for P recovery as struvite are described.

Keywords: crystallization, Phosphorus, struvite

PermaLink | Plain Format | Corresponding Author (Stefanus Muryanto)


6 Biology ABS-56

HOW GINGER VARIATION (Zingiber officinale) AFFECTS A DUCK’S (Anas javanicus) LEVEL OF GLUCOSE AND CHOLESTEROL THROUGH AUTOMATIC FEEDER
Mei Sulistyoningsih(1), Reni Rakhmawati(2)

Universitas PGRI Semarang


Abstract

Duck is one of the food sources consumed by Indonesians from all levels as an enormous source of protein and fat for all ages. This research aims to recognize the interaction between a variety of ginger (Zingiber officinale) in both automatic feeder and manual by observing the level of glucose and cholesterol. The research applied RAL experiment design using 2 x 2 factorial pattern with factor A as providing Zingiber officinale and Zingiber officinale Rosc. while factor B as using automatic feeder and feeding manually with 3 repetition. The treatments used in the experiment are J1P1 (feed + Zingiber officinale 2% + automatic feeder), J1P2 (feed + Zingiber officinale + manual feeder), J2P1 (feed + Zingiber officinale Rosc. 2% + automatic feeder), J2P2 (Feed + Zingiber officinale Rosc. 2% + manual feeder). The subject of the research was DOD (Day Old Duck) from Magelang which was raised since three days old up until the age of 8 weeks for sampling. The result of the research showed no interaction between feeding the ducks with Zingiber officinale or Zingiber officinale Rosc. using both automatic and manual feeder to the level of glucose and cholesterol in the ducks’ blood (P > 0.05). The highest level of glucose came from J2P2 which consisted of feed + Zingiber officinale Rosc. + manual feeder reaching an average of 186 mg/dl. Meanwhile, the highest level of cholesterol was also reached in J2P2 with an average of 125.67 mg/dl.

Keywords: Zingiber officinale, Zingiber officinale Rosc., feeder, glucose, cholesterol

PermaLink | Plain Format | Corresponding Author (Mei Sulistyoningsih)


7 Biology ABS-57

THE EFFECT OF CHLORIDE ACID (HCL) CONCENTRATION AND FERMENTATION ON BIOETHANOL LEVELS FROM BREADFRUIT (Artocarpus Artilis) SUBSTRATE
Nasrul Rofiah Hidayati

Chemical Engineering Study Program, Faculty of Engineering, Universitas PGRI MADIUN


Abstract

ABSTRACT

At present the public demand for fuel oil (BBM) is increasing inversely proportional to its availability. One of the efforts to reduce peoples dependence on BBM is to utilize alternative vegetable-based energy such as bioethanol. Bioethanol is a fermented product that can be made from a substrate containing carbohydrates. Breadfruit (Artocarpus artilis) is one of the agricultural products that has a fairly high starch content of 89% and is not included as a staple food source in Indonesia. Utilization of breadfruit is still not optimal because breadfruit is only used as a snack or made into flour. This study aims to make bioethanol with breadfruit raw material (Artocarpus artilis). The method of this study consisted of two stages, the first step was hydrolysis of breadfruit flour with a hydrochloric acid (HCL) catalyst. The concentrations of HCL used in this study were 1%, 1.5%, and 2%. The second stage of fermentation using Saccharomyces cerevisiae with 72 hours fermentation time, 120 hours and 168 hours. From the results of the research it was found that the highest levels of bioethanol to the treatment of HCL 2% concentration and fermentation duration of 168 hours was 17.6%.


Keywords: bioethanol, breadfruit, HCL concentration

PermaLink | Plain Format | Corresponding Author (Nasrul Rofiah Hidayati)


8 Biology ABS-62

Water Quality in the Maintenance of Oreochromis niloticus through Environmentally Friendly Biofloc Technology
Endah Rita Sulistya Dewi, Ary Susatyo Nugroho, Maria Ulfah

Departement of Mathematics, Sciences and Information Technology, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia


Abstract

This Population growth that continues to increase demands continuous availability of food. Aquaculture is one of the sectors of food production which has the highest growth rate in the world. Facing this opportunity, aquaculture is faced with several challenges related to limited natural resources such as water and land, as well as waste water from aquaculture. Furthermore, the application of best aquaculture practices in aquaculture product certification requires environmentally friendly aquaculture practices. Oreochromis niloticus tilapia is a type of freshwater consumption fish and is now a popular pet fish in freshwater ponds in Indonesia. This study aims to analyze water quality in the maintenance of Tilapia through environmentally friendly Biofloc technology. This research method was designed in the form of Research and Development. The results showed that the water quality was proper for pond operation using minimal water exchange, the development of dense microbial populations through the management of microbial populations could control the concentration of ammonia in the water. Bacteria in ponds form biofloc, producing microbial proteins that make it possible to recycle unused feed protein, so as to minimize pollution.

Keywords: Biofloc, Oreochromis niloticus, Environment Friendly

PermaLink | Plain Format | Corresponding Author (Endah Rita Sulistya Dewi)


9 Computer Engineering ABS-36

Alternative Solutions For Determining Village Funds Using Weight Product Method
Tri Hastono, Firdiyan Syah

Universitas PGRI Yogyakarta


Abstract

A country is said to be progressing, if all regions of the country prosper. In Indonesia, the smallest area that runs the government function is the village. The legal basis regarding the village government itself is stated in Law No. 6 of 2014 Republic of Indonesia. In carrying out its functions as a government, the village is supported by village funds. Village funds sourced from the state budget are intended for the development and improvement of the welfare of rural communities. Village funds can go down based on the proposal submitted. The proposal for submitting village funds is processed by a work team called Tim 11. So far, the determination of village funds is still manual and less transparent. Therefore we need a system that can overcome the problem of determining village funds. This research provides alternative solutions regarding the determination of recipients of village funds using the weight product method. There are four criteria in this research, namely the number of residents in an RT area, the standard of living of an RT area, the extent of the area, the level of geographical damage in an RT area. And the object of the research chosen was Kasihan sub-district, Tamantirto village. the results obtained are a priority submission in writing the proposal submitted.

Keywords: Decision Support System;Village Funds;Weight Product

PermaLink | Plain Format | Corresponding Author (Tri Hastono)


10 Computer Engineering ABS-37

DESIGN OF ELECTRICITY ENERGY SOURCES IN SEMARANG PGRI UNIVERSITY USING OFF-GRID SOLAR PANEL SYSTEMS
Adhi Kusmantoro(a*), Mega Novita(b), Th.Indriati Wardani(c)

(a)Faculty of Engineering and Information, University of PGRI Semarang, Jl. Sidodadi Timur No.24, Central Java 50232,Indonesia
*adhiteknik[at]gmail.com
(b)Faculty of Engineering and Information, University of PGRI Semarang, Jl. Sidodadi Timur No.24, Central Java 50232,Indonesia
(c)Faculty of Mathematics and Natural Sciences Information Technology, University of PGRI Semarang, Jl. Sidodadi Timur No.24, Central Java 50232,Indonesia


Abstract

The source of electricity in each university building in PGRI Semarang is obtained from each distribution transformer or power transformer. The power transformer used to distribute electricity in the central building (GP) has a capacity of 400 KVA, while the power transformer used in the main building (GU) has a capacity of 160 KVA. In the previous study, identification of the quality of electrical power in the PGRI University Semarang building, obtained a low power data factor and a large electrical network harmonics. The problem was solved by designing and installing bank capacitors and harmonic filters. To avoid dependence on PLN electricity and not using a generator when PLN electricity goes out, the source of electrical energy is designed by using solar energy sources through Photovoltaic. Solar Panel as an important component of solar power plants, converts sunlight into electricity. Generally we calculate the maximum amount of sunlight that is converted into electricity throughout the day is 5 hours. Electricity in the morning is stored in the battery, so electricity can be used at night, where without sunlight. Based on the identification of the load in the GP is 26.12 KW, then in the design using solar energy as many as 27 solar panels are needed. As for the storage system uses 44 batteries 100Ah battery. Off-grid solar panel systems are only used when PLN electricity goes out or can be used at night. The research method used is observing the amount of electrical load, calculating the capacity of solar panels and batteries, and simulating the model using a Power Simulator.

Keywords: Solar Panel, Battery, PLTS off-grid, Charger Controller

PermaLink | Plain Format | Corresponding Author (adhi kusmantoro)


11 Computer Engineering ABS-49

DECISION SUPPORT SYSTEM MUSEUM AMBASSADOR USING TOPSIS METHOD
Setyoningsih Wibowo*, Maichifa Ayuning Tyas, Noora Qotrun Nada, Mega Novita

Faculty of Engineering and Informatics Universitas PGRI Semarang


Abstract

Generally, the museum ambassador is based on various criteria from several assessment stages. The evaluation criteria for the audition stage are: interview, communication, appearance. Criteria for evaluating the quarantine stage are: creativity, ability, activity, loyalty, responsibility, and written test. Final stage assessment criteria: ideas, communication, and appearance. In the selection process, the committee uses the manual method so it is prone to errors. From these problems to the process of selecting the museum for ambassadors. The decision support system is using Topsis method. SDLC (System Development Life Cycle) is used as a design method. Research shows a score of 100 which means that the system is accepted by the user. While in testing the user test obtained from four respondents got a percentage of 89.24% which means that the system is worth of use. The system is developed in the web. So that is need more research to be developed in mobile.

Keywords: dss, museum, topsis

PermaLink | Plain Format | Corresponding Author (Setyoningsih Wibowo)


12 Computer Engineering ABS-52

The Multi-agents System for Job Recommendation
Meilany Nonsi Tentua(a,b)*, Azhari Azhari (b), Aina Musdholifah(b)

(a) Teknik Informatika, Fakultas Teknik, Universitas PGRI Yogyakarta, Indonesia
(b) Department of Computer Science and Electronics, FMIPA UGM, Yogyakarta, Indonesia


Abstract

Abstract. The number of available job portals causes abundant information. Therefore, a system of recommendations is needed by job seekers to find jobs that fit their profile. Offering job vacancies on job portals are changing every time because there are always additional job search data and job opening data. Multi-agents system is a technology that can be used to handle information changes.
This article proposed a recommendation system is expected to help job seekers to get jobs in accordance with the field of science they have. The system will monitor what work is offered by online job portals. From the results of observations, the job content offered will be used as a reference so that if new content is entered, the agent will automatically provide input to the job seeker.
Based on the results of the implementation of the recommendation system using a multi-agent system can provide search results that are in accordance with what is inputted by the user based on the profile they have. These search results can recommend jobs that match the job seeker profile.

Keywords: multi-agents system, recommender system

PermaLink | Plain Format | Corresponding Author (Meilany Nonsi Tentua)


13 Computer Engineering ABS-60

Fuzzy C Means Clustering and K-Means Clustering for Bamboo Image Segmentation
Khoiriya Latifah, Joko Siswanto, Bambang Supriyadi, Abdul Rochim

Universitas PGRI Semarang


Abstract

Bamboo is an environmentally friendly material. Many benefits of bamboo that we can get. For example, as an environmentally friendly fiber for textile materials, other craft construction materials. Bamboo has fiber content, including fiber length, inter-fiber adhesive, namely lignin and the higher diameter of bamboo fiber, making bamboo stems stronger and stiffer, so bamboo quality is getting better Image processing is an objective method for classification of bamboo. Segmentation is the most important step in image processing. In this study the authors used segmentation using color segmentation. From the color texture, it will be known the shape of the bamboo fiber, what is the size of the fiber in the bamboo. This study uses 3 types of bamboo for classification based on color segmentation on bamboo using fuzzy c means clustering.

Keywords: Bamboo, Segmentation, Fuzzy C Means Clustering

PermaLink | Plain Format | Corresponding Author (Khoiriya Latifah)


14 Computer Engineering ABS-61

Extraction Sentiment Analysis Using naive Bayes Algorithm and Reducing Noise Word applied in Indonesian Language
Aris Tri Jaka Harjanta, Bambang Agus Herlambang

Universitas PGRI Semarang


Abstract

Sentiment Analysis is now very important and very useful in machine learning technology where a contextual mining of text to identify and extract subjective information in the source, and in helping to understand social sentiment from comments In general, sentiment analysis can be classified into three broad categories namely sentiment positive and negative. One method of machine learning is the Deep Belief Network (DBN). DBN which is included in the Deep Learning method, is by stacking several algorithms with several extraction features that utilize all resources optimally. This research has two points. First, it aims to classify positive, negative, and neutral sentiments for the test data. The following experiments provide a system of sentiment analysis through the naive Bayes algorithm to calculate sentiment and to improve accuracy by reducing noise in words applied in Indonesian language.

Keywords: Sentiment Analysis, Machine Learning, Naive Bayes

PermaLink | Plain Format | Corresponding Author (Aris Tri Jaka Harjanta)


15 DV-Xa Method ABS-1

First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method
Dr. Benjamin Walker

University of Missouri - Kansas City


Abstract

Computation of highly-localized multiplet energy levels of transition metal dopants is essential to the design of materials such as laser host crystals. A purely first-principles density functional theory-configuration interaction (DFT-CI) hybrid computational method has been developed to accurately compute multiplet energy levels for single atoms of carbon, nitrogen, oxygen, sodium, aluminum, silicon, titanium, and chromium. The multiplet energy levels have been computed with close experimental agreement in terms of magnitude and degeneracy, and the method does not depend on empirical information (i.e. Racah parameters). The computed multiplet energy level results are distributed according to term symbols, which are then compared to experimentally-observed multiplet energy levels. The hybrid method consists of analytic computation of two-electron integrals via the DFT-based orthogonalized linear combination of atomic orbitals (OLCAO) method, which are subsequently used as input for the CI-based discrete variational multi-electron (DVME) method to obtain the multiplet energy values.

Keywords: exchange-correlation; elecron repulsion integral; multiplet; DVME; OLCAO; density functional theory; configuration interaction

PermaLink | Plain Format | Corresponding Author (Benjamin Walker)


16 DV-Xa Method ABS-3

Sorption characteristics of ferrocyanide nanoparticles to metal ions in nitric acid solution for development of vitrification processes of high level radioactive nuclear wastes
J. Onoe, S. Watanabe, M. Harigai, Y. Inaba, and K. Takeshita

Nagoya University, Tokyo Institute of Technology


Abstract

High-level radioactive nuclear liquid wastes (HLLW: radioactive metal ions in 2 M nitric acid solution) are generated in the reprocessing of spent nuclear fuels or in the decommissioning of nuclear reactors. In the process of producing the vitrified objects containing the wastes by using a glass melter, platinum-group metals (PGMs) [especially, ruthenium (Ru), rhodium (Rh), and palladium (Pd)] and molybdenum (Mo) cause serious problems: PGMs tend to be accumulated on the sidewall surface of the melter, whereas Mo compounds, so called yellow phase, are formed in the vitrified object. These issues result in (i) degradation of vitrified objects due to heterogenization and (ii) an increase in both disposal space and processing costs in conjunction with additional vitrified rods obtained by flushing the glass melter.
To solve these issues, we have developed a process for efficient removal of PGMs and Mo from HLLW prior to introducing into the glass melter, using metal hexacyanoferrates (HCF) as a sorbent [1-3]. It is important to reveal the sorption mechanisms of PGMs and Mo for design of high performance HCF sorbents. In this talk, we will present the results on the sorption characteristics of Prussian blue (PB) nanoparticles, one of the HCFs, to the above metal ions in nitric acid solution, obtained using various spectroscopies and first-principles calculations.

[1] S. Watanabe et al., J. Appl. Phys. 119, 235102 (2016).
[2] S. Watanabe et al., AIP Adv. 8, 045221 (2018).
[3] S. Watanabe et al., Chem. Phys. Lett. 723, 76–81 (2019).

Keywords: ferrocyanide nanoparticles, sorption characteristics, nuclear wastes, vitrification processes

PermaLink | Plain Format | Corresponding Author (Jun Onoe)


17 DV-Xa Method ABS-4

Crystal Size Effect in Polaritonic Luminescence from Atomic Cryocrystals
Alexander Ogurtsov, Olga Bliznjuk, Nataliia Masalitina

National Technical University “KhPI”, Kyrpychova Str. 2, Kharkov 61002, Ukraine


Abstract

The exciton-photon interaction leads to the formation of polaritonic states energetically positioned at both sides of the initial exciton. In a large ideal crystal of cubic symmetry, where the interval of the longitudinal-transverse splitting does not contain excitonic levels, the polaritonic dispersion branches lie beyond this interval at both sides of its boundaries. On the contrary, in a crystalline grain comparable or less in size than the wavelength in the substance, the interval of the longitudinal-transverse splitting is filled in continuously by excitonic states intercepting a significant part of the oscillator strength of the excitonic transition. The photoluminescence spectra of atomic cryocrystals (solid Xe and Kr) were measured at the Superlumi experimental station at HASYLAB, DESY, Hamburg. Unlike previous works, where the red polaritonic shift was small commensurably with a weak inelastic polariton-photon scattering, a large polaritonic shift of luminescence is not due to energy dissipation, the energy conservation law being met due to equal probabilities for opposite-sign energy shifts. Such effect is possible if the crystalline grains are comparable in size with light wavelength, which provides the filling in the interval of the longitudinal-transverse splitting by excitons with sufficient oscillator strength. And the sample structure must be perfect enough to lowering the exciton scattering rate with respect to the rate of the polariton formation through exciton-photon coupling. For the first time the excitation spectra of free-exciton luminescence band were recorded simultaneously below the bottom of excitonic band E and within the interval of the longitudinal-transverse splitting. The luminescence of non-equilibrium polaritons was observed both within the longitudinal-transverse splitting interval and at photoexcitation below E. The excitation spectrum below the bottom of excitonic band is determined by competition of two processes. The first one is the creation of excitons by photons with energy E at the Lorenz tail of excitonic absorption. The second process is a competing absorption related to the direct formation of two-site excitonic polarons (self-trapped excitons). Both excitation spectra of polaritonic luminescence below E and within the longitudinal-transverse splitting interval show high sensitivity to crystal quality of the samples.

Keywords: exciton-photon interaction, longitudinal-transverse splitting, inelastic polariton-photon scattering

PermaLink | Plain Format | Corresponding Author (Alexander Ogurtsov)


18 DV-Xa Method ABS-5

Supramolecular Rare Sugar
Tomohiko Ishii

Faculty of Engineering and Design,
Kagawa University


Abstract

We introduce rare sugars including their derivatives and supramolecular rare sugars, that have been actively researched at Kagawa University. Although rare sugars are special sugars which hardly exist in nature, we has succeeded in mass synthesis of rare sugars by utilizing biological enzyme isomerization reaction. In addition, rare sugars have various functions such as blood sugar level suppressing function, cancer cell growth suppressing function, and antibacterial action. In addition, since rare sugars have a large number of hydroxyl groups, they have a possibility for using as devices for expressing various functions by employing them as ligands of transition metal complexes. In recent years, it is successful that we have synthesized the suplamolecular rare sugars (SRSs) from the different types of rare sugars, that is not as simple mixtures but as single crystals having superlattice structure, that can be freely controlled optical rotation. It has been found that the crystal structures of these SRSs mostly follow the Wallach rule, but do not satisfy the Wallach rule especially in the case of D,L-psicose. Therefore, we have investigated the single crystal X-ray structural analyses of SRSs, obtaining the detailed crystal structure data, and analyzed the intermolecular interaction between their sugar molecules in the crystal by means of the DV-Xα molecular orbital calculation. According to our detailed analysis of the research, calculating the intermolecular interaction revealed that the stability of the intermolecular interaction in the crystal can not be explained only by following the simple Wallach rule. Specifically, for example in the case of D,L-psicose, the total energy in a crystal can be stabilized by aligning the polarization vectors of the molecules, and as a result, we have clarified that the SRSs crystal structure can be stabilized, even if it does not follow the simple Wallach rule.

Keywords: supramolecule, rare sugar, crystal structure

PermaLink | Plain Format | Corresponding Author (Tomohiko Ishii)


19 DV-Xa Method ABS-6

X-ray Absorption Spectroscopy and Its Simulation for Some Metal Oxides
Deok-Yong Cho

Department of Physics, Chonbuk National University


Abstract

X-ray absorption spectroscopy (XAS) is an easy and nice method to examine the chemical and local structural properties of materials which measures the X-ray absorption coefficients with various incident X-ray energies. XAS can reveal the atomic coordination and the intersite or intrasite electron-electron interactions for each atomic species, so that it can be commonly employed for identifying the local electronic structures of condensed matter.

In this talk, I would like to overview the general principles of XAS for the local structural identification, and showcase some examples of theoretical considerations for metal oxide systems including manganites, double perovskite cobaltites and hafnia-zirconia. For the simulation of soft XAS spectra, the concept of configuration interactions with atomic multiplets is employed. For the simulation of hard XAS spectra (so-called XANES), the ab-initio real space multiplet scattering calculation (FEFF) is employed.

Keywords: X-ray absorption spectroscopy, XANES, FEFF, Configuration interactions, Atomic multiplets

PermaLink | Plain Format | Corresponding Author (Deok-Yong Cho)


20 DV-Xa Method ABS-8

Systematic First-Principles Calculations of Charge Transfer Transitions of Transition Metal Ions (Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+) in α-Al2O3 with Structural Optimization
Shota Takemura1, Mega Novita2, Kazuyoshi Ogasawara1

1- Department of Chemistry, Kwansei Gakuin University
2- Faculty of Engineering and Informatics, Universitas PGRI Semarang


Abstract

The position of the impurity level within the band gap is very important in optical materials. It can be estimated by calculating the charge transfer transition energy from the valence band to the impurity levels (Ligand to Metal Charge Transfer: LMCT). Recently, we successfully reproduced the LMCT energies and their experimental trend of transition metal (TM) ions in α-Al2O3 using the DVME method considering the configuration-dependent correction and the lattice relaxation based on the Shannons crystal radii. We also clarified that the LMCT energy is very sensitive to the bond length. In this work, in order to calculate the LMCT energies for various trivalent TM ions in α-Al2O3 using more accurate model clusters, we performed structural optimization using the CASTEP code and constructed the optimized TMO69- and TMAl13O630+ clusters (TM = Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+). As a result, the trend from Sc to V was reproduced better by calculations using the optimized clusters. The differences between the LMCT energies of the optimized clusters and those of the relaxed clusters based on the crystal radii originate from the multiplet splitting of the LMCT states.

Keywords: Charge transfer transition, Multiplet, Structural optimization

PermaLink | Plain Format | Corresponding Author (Shota Takemura)


21 DV-Xa Method ABS-9

Prediction of 4f2→4f15d1 transition energy of Pr3+ in fluorides based on first-principles calculations and machine learning
Hayato Obata

Department of Chemisry,Kwansei Gakuin University


Abstract

The 4f2-4f15d1 transition energies of Pr3+ in fluorides are utilized for various optical materials such as solid-state lasers, phosphors, and scintillators. Therefore, it is important to predict such energies of unknown materials for theoretical design of novel optical materials. In this study, we tried to predict the 4f2-4f15d1 transition energies of Pr3+ in fluorides based on first-principles calculations and machine learning. The first-principles calculations were performed based on the relativistic discrete variational multi-electron (DVME) method using the model clusters composed of the central Pr3+ and the anions closer than the nearest cation. Although the calculated 4f2-4f15d1 transition energies of Pr3+ in fluorides showed a relatively good correlation with the experimental ones, the theoretical values tend to be overestimated by ca. 2 eV. In order to improve the accuracy of the prediction, we used the calculated transition energies as an attribute for machine learning. As a result, the regression formula to predict the 4f2-4f15d1 transition energy of Pr3+ in fluorides has been derived by machine learning using the theoretical 4f2-4f15d1 transition energy as well as some other electronic and structural parameters as the attributes. The accuracy of the prediction was significantly improved compared to the simple first-principles calculations.

Keywords: The 4f2-4f15d1 transition energies of Pr3+ in fluorides,machine learning

PermaLink | Plain Format | Corresponding Author (Hayato Obata)


22 DV-Xa Method ABS-10

Optimization of first-principles calculation conditions of multiplet energies in Fe3 + and Co3 + in α-Al2O3
Judo Fusamoto, Kazuyoshi Ogasawara

Department of Chemistry, Kwansei Gakuin University


Abstract

The prediction of multiplet energies of dn ions such as transition metal ions in crystals is important for the development of novel optical materials. The first-principles calculations of the multiplet energies can be performed by the discrete variational multi-electron (DVME) method which is based on the configuration-interaction (CI) approach. Although the mutiplet energies calculated by CI calculations are generally overestimated, the overestimation can be corrected by considering the configuration-dependent correction (CDC) and the correlation correction (CC). For example, the experimental multiplet energies of V3+ and Cr3+ in α-Al2O3 were well reproduced by first-principles calculations considering CDC-CC. However, for d5 and d6 ions, the conditions of CDC-CC such as the considered transition processes have not been established. In this study, in order to optimize the conditions of CDC-CC, we performed first-principles calculations of the multiplet energies of Fe3+ and Co3+ in α-Al2O3 considering CDC-CC based on various transition processes. As a result, we could optimize the conditions of CDC-CC for Fe3+ and Co3+ in α-Al2O3 and successfully reproduced the experimental multiplet energies. By consideration of CDC-CC, the repulsion between electrons was suppressed and the overestimation of the multiplet splittings was reduced.

Keywords: First-principles calculation, Multiplet, Transition metal

PermaLink | Plain Format | Corresponding Author (Judo Fusamoto)


23 DV-Xa Method ABS-12

Prediction of 4f7→4f65d1 transition energies of Eu2+ in oxides based on first-principles calculations and machine learning
Hiroyuki Hori, Shota Takemura, Kazuyoshi Ogasawara

Department of Chemistry, Kwansei Gakuin University


Abstract

Eu2+ ions are utilized as luminescent ions in solid-state lasers and phosphors. Therefore, the prediction of the 4f7→4f65d1 transition energy of Eu2+ in crystals is important to develop novel luminescent materials. In this work, we tried to predict the 4f7→4f65d1 transition energy of Eu2+ in oxides using first-principles calculations and machine learning. The first-principles calculations were performed based on the discrete variational multi-electron (DVME) method using small clusters composed of Eu2+ and all anions closer than the closest cation. Although the calculated 4f7→4f65d1 transition energies and the experimental ones showed some correlation, the theoretical values tend to be larger than the experimental ones by ca. 1.5 eV. Since machine learning enables one to create a predictive model of an output based on attributes, we tried to create a predictive model of the 4f7→4f65d1 transition energy of Eu2+ in oxides by machine learning using the calculated 4f7→4f65d1 transition energies and other electronic and structural parameters as the attributes. The obtained predictive model significantly improved the correlation between the predicted 4f7→4f65d1 transition energies and the experimental ones.

Keywords: Machine larning, Multiplet, 4f-5d transition

PermaLink | Plain Format | Corresponding Author (Hiroyuki Hori)


24 DV-Xa Method ABS-13

Lattice Relaxation Effects on the Multiplet Energies of Ruby Under Pressure using One-Electron Calculations
Mega Novita (a*), Nur Cholifah (b), Kazuyoshi Ogasawara (c)

a) Faculty of Engineering and Informatics, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
*novita[at]upgris.ac.id
b) Lembaga Penelitian dan Pengabdian Kepada Masyarakat, Universitas PGRI Semarang, Jl. Lontar No.1 Semarang, Central Java 50232, Indonesia
c) School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen Sanda, Hyogo 669-1337 Japan


Abstract

Up to recently, it has been difficult to calculate the multiplet energies of compounds using one-electron approach. Since it only considers one electron and one nuclei, the interaction among the electrons are neglected. Previously we have successfully estimated the 2E and 4T2 levels of ruby at 0 pressure using one-electron approach based on Ohnisi’s method. We also compare the result with those calculated by many-electron approach. The one-electron approach carried out in this work is a first-principles Discrete Variational-Xα (DV-Xα) calculation. In this work, we want to perform similar study not only at 0 pressure but up to 110 GPa. We estimated the lattice relaxation effect due to the Cr3+ substitution and due to the applied pressure by using two different methods i.e., Shannon’s crystal radii and geometry optimizations. Two different types of model cluster consisting of 7 and 63 atoms will be used. The 4T2 level is simply estimated by the crystal field splitting (10Dq). Whereas the 2E level is estimated by the barycenter of t2g3 configuration.

Keywords: pressure, first-principles, CASTEP, a-Al2O3

PermaLink | Plain Format | Corresponding Author (Mega Novita)


25 DV-Xa Method ABS-14

Optical properties of Co3+ doped in α-Al2O3 with Considering Lattice Relaxation Effect
Mega Novita (a*), Duwi Nuvitalia (b), Nur Cholifah (c), Kazuyoshi Ogasawara (d)

a) Faculty of Engineering and Informatics, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
*novita[at]upgris.ac.id
b) Faculty of Mathematics, Natural Science and Information Technology Eduation, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
c) Lembaga Penelitian dan Pengabdian Kepada Masyarakat, Universitas PGRI Semarang, Jl. Lontar No.1 Semarang, Central Java 50232, Indonesia
d) School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen Sanda, Hyogo 669-1337 Japan


Abstract

In this work we estimated the optical properties of α-Al2O3: Co3+. We constructed model clusters consisting of 7 and 63 atoms. The lattice relaxation effects due to the Co3+ substitution were calculated using Shannon’s crystal radii method and geometry optimizations in the Cambridge Serial Total Energy Package (CASTEP) method. The one-electron Discrete Variational-Xα (DV-Xα) method was used to estimate the molecular orbital energies, while the many-electron Discrete Variational Multielectron (DVME) method was used to estimate the d-d absorption spectra.

Keywords: Co3+, a-Al2O3, first-principles, DV-Xa, DVME

PermaLink | Plain Format | Corresponding Author (Mega Novita)


26 DV-Xa Method ABS-15

Effects of Transition Metal Doping to Cerium-Oxides in Thermal Reduction Reaction
Takaki Nishimura1, Yuki Tsutsumi2, Tomohiko Ishii2, Tatsuya Kodama3, and Genta Sakane4

1 Master course student, 1,2 Department of Advanced Materials Science, Graduate School of Engineering, Kagawa University, 2217-20 Hayashi-cho, Takamatsu, Kagawa 761-0301, Japan,
E-mail : s18g576[at]stu.kagawa-9u.ac.jp, Tell : +81-87-864-2414

3 Faculty of Engineering, Niigata University, 8050 Ikarashi 2 nocho, Nishi-ku, Niigata, 950-2181, Japan

4 Department of Chemistry, Faculty of Science, Okayama University of Science, 1-1 Ridaicho, Kita-ku, Okayama 700-0005, Japan


Abstract

Considering our lives, novel energy production is so required, and many scientists have been investigated this problem from a lot of views. One of the ways for the new energy productions is the solar power thermochemical production by an oxidation-reduction reaction of the ceramics CeO₂ (ceria). In this research, the ceria is used for obtaining an H₂ gas in vapor reaction in high-temperature thermal equipment which has a heat production system consisting by focused sun light. Nowadays technology has been also developed to keep a human living, not to harm the Earth environment. From these points, it is realized that how the H₂ gas is important for our lives, so we are trying to improve the thermochemical H₂ gas production by means of a ceria as a catalyst. Our purpose in this study is, to point out what effects occur in doped ceria’s thermal reduction (TR) reaction by using DV-Xα method. Comparing the models between the pure ceria and the Mn doped ceria, we have realized the difference by the reaction. In this appearance, one of the considerations is a view from p-DOSs (partial-Density of States), in which there are different O-2p DOSs by different crystal structures. From this view, we considered that the ceria structure would become more stable and more flexible to cut the Ce-O bonding to keep the stable cyclic thermal reaction in Mn doped ceria.

Keywords: Ceria, H₂ gas, Thermal reduction (TR) , Mn doped ceria

PermaLink | Plain Format | Corresponding Author (Takaki Nishimura)


27 DV-Xa Method ABS-16

Study of LCAO-MO calculation by using completely numerical basis functions
Katsumi Nakagawa

MO BASICS Research


Abstract

Introduction)
DV-Xa method uses numerical basis functions adaptable for the circumstance in a molecule. But they are calculated based on spherically symmetric potential for each atom. Newly proposed method inherits DV-Xa’s merit but isn’t restricted by the premise of atomic spherical symmetry.
Aim of the study)
This method is being developed as a powerful tool to calculate MOs under complicated outer potential, especially vector potential.
Method)
Basis functions are calculated by operations of matrices representing physical quantities and vectors representing wave functions. Analytical assists, like spherical harmonic functions, are not necessary at all. Hartree-Fock-Slater equations for molecules can be expressed numerically even for arbitrary outer potential and solved easily as eigenvalue problems of matrix. But basis functions for an atom are defined only on sample points proper to that atom. On the other hand, basis functions need to be defined on all sample points to calculate Fock matrices for LCAO-MO calculation. The author will explain some techniques to pass over this gap at this presentation.
Results)
LCAO-MO calculations were tested within real wave functions. Total energy vs interatomic-distance curves for N2, F2 and CO were calculated and showed minima near experimental equilibrium distances. Dipole moments of CO, O3 and NH3 were calculated and matched semi-quantitatively experimental moments. Calculations of basis functions were heavy but showed O(n) dependence.
Conclusion)
It was demonstrated that basis functions calculated by matrix operation can be used well for LACO-MO calculation. When wave functions are extended to complex, this method will serve as a useful tool to treat MOs under complicated magnetic fields.

Keywords: DV-Xa method, numerical basis functions, vector potential, dipole moment

PermaLink | Plain Format | Corresponding Author (Katsumi Nakagawa)


28 DV-Xa Method ABS-17

Visualization and modeling of energy-structure relationship of Mn4+ in oxides with D4h symmetry based on first-principles calculations and machine learning
(a)Alluqmani Fatimah, (b)Kazuyoshi OGASAWARA

2-1 Gakuen, Sanda 669-1337, JAPAN
Department of Chemistry,
School of Science and Technology,
Kwansei Gakuin University
(a) Student(D1)
(b) Professor


Abstract

Mn4+-doped oxide phosphors have been drawing attention as promising candidates for the red phosphors of white LEDs. However, since the desired emission wavelength has not been realized yet, a theoretical guideline to control the emission energy of Mn4+ in oxides is strongly desired. In this work, in order to clarify the energy-structure relationship of Mn4+ in oxides with D4h symmetry, we performed systematic first-principles calculations of multipllet energies for MnO6 clusters with gradually changed local structures using the discrete variational multi-electron (DVME) method. The variation of multiplet energies depending on two different bond lengths were clearly visualized by creating colored contour maps. In addition, in order to provide an easy-to-use predictive model of the multiplet energies of Mn4+ in oxides, we also performed a machine learning modeling by using the results of the systematic first-principles calculations as the training data. As a result, a simple theoretical model to predict the results of the first-principles calculation of Mn4+ in oxides with D4h symmetry was created. This model would be useful for development of novel Mn4+-doped oxide red phosphors since it enables one to predict the multiplet energies without performing complicated first-principles calculations.

Keywords: phosphor, white LED, first-principles calculation.

PermaLink | Plain Format | Corresponding Author (Fatimah Salem Alluqmani)


29 DV-Xa Method ABS-18

Controlling of the Spin State by Jahn-Teller Distortion in Octahedral Hexa- Coordinate Metal Complex
T. Oguma ,a Y. Huzikawa ,a D. Tsuneda, a Y. Tsutsumi, a M. Nakano, a T. Ishii, a G. Sakane, b

a. Department of Advanced Materials Science, Faculty of Engineering, Kagawa University
2217-20 Hayashi-cho, Takamatsu, Kagawa 761-0369 JAPAN

b. Department of Chemistry, Faculty of Science, Okayama University Science

c. Department of Chemistry, School of Science and Technology, Kwansei Gakuin University


Abstract

Metal complexes exhibit significant physical properties such as electrical conductivity, magnetism and optical properties. They can be controlled by changing the ligand field splitting of the d-orbital of the central metal ion. We have investigated the reversible spin crossover phenomenon by changing the ligand field splitting in six-coordinated metal complexes ML6. In this study, we focused on the change of the spin states by JahnTeller distortion in the case of an octahedral hexa-coordinated metal complexes ML6, involving 2 types of different ligand molecules. In addition, we have used DV-Xα and DVME methods in order to calculate the electronic state. In order to reproduce the effect of the JahnTeller distortion in the calculation, a uniaxial anisotropic distortion has been applied into the octahedral hexa-coordinate metal complex. The purpose of this research is to study the mechanism and phenomenon of the spin state changing by studying the spin crossover phenomenon.

Keywords: Complex

PermaLink | Plain Format | Corresponding Author (Takeyoshi Oguma)


30 DV-Xa Method ABS-19

Single-Crystal X-Ray Structural Analysis and Electronic Structures Calculation of Rare Sugar
Bui Quoc Huy, Tomohiko Ishii, Norito Taniguchi, Natsumi Nagayama, Genta Sakane

Department of Advanced Materials Science, Faculty of Engineering, Kagawa University Hayashi-cho, Takamatsu, Kagawa 761-0396, JAPAN.
Department of Chemistry, Faculty of Science, Okayama University of Science 1-1 Ridaicho, Kita-ku, Okayama 700-0005,JAPAN


Abstract

There are two types of mono-saccharide sugars in nature, which are natural monosaccharide and rare sugar. The sugar that exists in extreme few amount in nature is called as rare sugar e.g. D-psicose, D-allose. The reasons we choose the rare sugar as a research target are because the rare sugar has almost no calories and is very useful for diabetic and dieter patients. Specifically, D-psicose is a no-calorie rare sugar with the sweetness of about 70 % of a sucrose. It has been confirmed that taking the D-psicose with meals suppresses the rise of sugar into the blood. Further, it is very effective in improving and preventing the diabetes. In order to investigate a research on the rare sugars, the first step must be to obtain the correct molecular structure. However, few crystal structures of rare sugars have been reported up to now. Therefore, the purpose of this research is to analyze the single-crystal X-ray structure of unknown rare sugar ‘L-glucose’. In addition , the DV-Xαmolecular orbital method is used to compare the differences in a hydrogen bonding between D-glucose and L-glucose, and to make a novel supramolecular rare sugar.

Keywords: Rare Sugar, D-psicose, L-glucose, Supramolecule, Hydrogen bonding.

PermaLink | Plain Format | Corresponding Author (Bui Quoc Huy)


Page 1 (data 1 to 30 of 62) | Displayed ini 30 data/page
1 2 3 NEXT >>

ICDM 2019 - Submission Management System

Powered By Konfrenzi 1.832K-Build2 © 2020 All Rights Reserved