投稿者: 博佐藤

[Published online Journal of Computer Chemistry, Japan Vol.16, 129-130, by J-STAGE]
<Title:> 計算機化学を用いたムライト結晶の構造異常の研究
<Author(s):> 鈴木　泰地, 長島　啓, 中嶋　義晴, 内田　希
<Corresponding author E-Mill:> s153242(at)stn.nagaokaut.ac.jp
<Abstract:> Mullite has a complicated crystal structure in which double occupancy of metal atoms and oxygen vacancies take a random arrangement．Various attempts have been made to describe its structure，but it has not yet been fully described．The purpose of this study is to clarify that the random arrangement has regularity. Excluding arbitrariness，the arrangement of metal atoms and oxygen vacancies of mullite crystals of three compositions (1.58Al₂O₃，1.75Al₂O₃，1.95Al₂O₃ for 1SiO₂) was randomly generated．Structural relaxation calculations of these models were performed，and their stability was examined．The wide distribution of the heat of formation obtained by the structural relaxation calculation was consistent with the composition．
<Keywords:> mullite, crystal structure, structural relaxation calculation, excluding arbitrariness, random arrangement
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0057/_html/-char/ja/

[Advanced Published online Journal of Computer Chemistry, Japan, by J-STAGE]
<Title:> フラグメント分子軌道(FMO)法を用いた散逸粒子動力学シミュレーションのための有効相互作用パラメータ算出の自動化フレームワーク
<Author(s):> 奥脇　弘次, 土居　英男, 望月　祐志
<Corresponding author E-Mill:> okuwaki(at)rikkyo.ac.jp
<Abstract:> 近年，用途に応じて目的の機能を有した材料開発の要求が高まっており，大規模な構造予測のためのシミュレーションが注目を浴びている．私達は，今回，散逸 粒子動力学(DPD: Dissipative Particle Dynamics)シミュレーションを例に，有効相互作用パラメータ(χパラメータと呼ばれる) をフラグメント分子軌道(FMO)法から算定するためのフレームワークとワークフローシステムを開発した．FMO計算は非経験的であるため，高分子系素材 に関わるほとんどの有機化合物に対して使うことが可能であり，χパラメータの算定に対して汎用性を持つと考えられる．この報告では，本システム (FCEWS: FMO-based Chi-parameter Evaluation Workflow System)の開発の目的，理論的な背景，ならびにソフトウェアについて解説する．
<Keywords:> Dissipative particle dynamics, DPD, fragment molecular orbital, FMO, chi-parameter
<URL:> https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2017-0048/_html/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.16, 133-134, by J-STAGE]
<Title:> 原子価結合局在電子波束による分子内電子励起ダイナミクス
<Author(s):> 安藤　耕司
<Corresponding author E-Mill:> ando_k(at)lab.twcu.ac.jp
<Abstract:> A simple model of localized electron wave packets, floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is demonstrated to produce an accurate high-harmonic generation (HHG) spectrum from an LiH molecule induced by an intense laser pulse. In contrast with the conventional molecular orbital picture in which the Li 2s and H 1s atomic orbitals are strongly mixed in the valence σ bonding orbital, the present calculation indicates that a superposition of independent responses of the electrons reproduces the spectrum in which the contribution of the H 1s electron dominates the characteristic plateau and cut-off of HHG.
<Keywords:> Electron dynamics, Localized wave-packets, Valence-bond theory, High-harmonic generation
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0056/_html/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.16, 131-132, by J-STAGE]
<Title:> 計算化学手法によるフラーレンの位置選択的反応の解析
<Author(s):> 伊熊　直彦
<Corresponding author E-Mill:> ikuma(at)chem.eng.osaka-u.ac.jp
<Abstract:> Organic reactions with fullerene realize functional nanomaterials, although selective functionalization is still challenging because of many equivalent olefins causing various regioisomers. Thus, the improvement of reactivity and regioselectivity of C₆₀ reaction has been realized by structural organic chemistry such as enhancement of strain, introduction of heteroatom, and nucleophilic additoin via single eletron transfer (Figure 1 Figure 1. Concept of the activation of C₆₀ to obtain regioselective adducts. ). This paper presents the theoretical clarification for the reactivity and selectivity of these activated reaction conditions.
<Keywords:> Fullerene, Regioselectivity, Strain energy, Ambident basicity, Single elecron transfer
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0054/_html/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.16, 126-128, by J-STAGE]
<Title:> 散逸粒子動力学(DPD)プログラムCAMUSの新規開発と性能評価
<Author(s):> 土居　英男, 齊藤　天菜, 奥脇　弘次, 内藤　貴充, 望月　祐志
<Corresponding author E-Mill:> hideo-doi(at)rikkyo.ac.jp
<Abstract:> Recently, simulations with coarse-graining models, such as coarse-grained molecular dynamics (CG-MD) and dissipative particle dynamics (DPD), have attracted practical interest. We have developed a portable code CAMUS for DPD simulations. Performance evaluations of CAMUS (Code for dissipative particle dynAMics simUlationS) have been made by comparison with COGNAC (Coarse-Grained molecular dynamics program by Nagoya Cooperation) as a standard DPD code, in 5,000 – 100,000 particles systems.
<Keywords:> Dissipative particle dynamics, DPD, Software development, Performance evaluation, Benchmark
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0050/_html/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.16, 119-122, by J-STAGE]
<Title:> FMOプログラムABINIT-MPの開発状況と機械学習との連携
<Author(s):> 望月　祐志, 坂倉　耕太, 秋永　宜伸, 加藤　幸一郎, 渡邊　啓正, 沖山　佳生, 中野　達也, 古明地　勇人, 奥沢　明, 福澤　薫, 田中　成典
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.
<Keywords:> キーワード：Fragment molecular orbital, FMO, ABINIT-MP, Interaction energy, Machine learning
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0051/_html/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.16, 112-115, by J-STAGE]
<Title:> 分子動力学法による水系電解液電気二重層キャパシタの界面特性の解析
<Author(s):> 矢野　振一郎, 古山　通久
<Corresponding author E-Mill:> koyama(at)ifrc.kyushu-u.ac.jp
<Abstract:> Electric double layer capacitor (EDLC) is a storage device based on the interfacial interaction between electrode and electrolyte. We have conducted molecular dynamics simulations to study the atomistic origin of storage capacity. Electric double layer structures are studied by changing the electric field applied to the electrolyte. Charge density distribution in the electrolyte phase derived on the basis of molecular dynamics simulation is used to discuss the capacitance-voltage characteristics for different electrolyte species.
<Keywords:> キーワード：Electric double layer capacitor, Interfacial interaction, Molecular dynamics, Charge density distribution, Capacitance-voltage characteristics
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/4/16_2017-0033/_html/-char/ja/

[Advanced Published online Journal of Computer Chemistry, Japan, by J-STAGE]
<Title:> ケクレ構造数え上げのアルゴリズムを用いたASC及びConjugated Circuitの計算プログラムの開発
<Author(s):> 森川　, 野村　泰志, 溝口　則幸
<Corresponding author E-Mill:> dmorikawa(at)shinshu-u.ac.jp
<Abstract:> 成田らのケクレ構造の数え上げアルゴリズムを改良する事によって，各種共役分子のalgebraic structure count (ASC)を求める計算プログラムを開発した．さらに，この計算はケクレ構造の重ね合わせを利用する事から，全てのconjugated circuitの数え上げも可能となった．これによりASCとconjugated circuitを一度に求める事が可能となった．また，ASCを決定できない非交互共役系についても議論を行った．
<Keywords:> Algebraic structure count, Kekul structure, Conjugated circuit, Sachs graph, Resonance energy
<URL:> https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2017-0036/_html/-char/ja/