Evolution of self-diffusion and local structure in some amines over a wide temperature range at high pressures: a molecular dynamics simulation study
文献情報
Huajie Feng, Xin Liu, Wei Gao, Xiaojuan Chen, Jing Wang, Liuping Chen, Hans-Dietrich Lüdemann
Self-diffusion and structural properties of ammonia, methylamine and trimethylamine have been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 700 K at pressures up to 400 MPa. The calculation results agree well with the experiment, which suggests that one can use the simulation method as a powerful tool to obtain self-diffusion coefficients over wide range of temperatures and pressures, under which it is rather difficult for experiments. The local structures of such fluids are investigated by calculating radial distribution functions (RDFs), the numbers of hydrogen bonds and coordination numbers. The correlation between self-diffusion and structural properties, and the influence of temperature and pressure on them are discussed. The simulation results demonstrate that the temperature effects are more pronounced than the pressure effects on self-diffusion and structural properties, and the effect of hydrogen bonding on the translational dynamics in any of these systems is a minor factor, while it is mainly affected by the close packing of amine molecules.
関連文献
Gas adsorption and light interaction mechanism in phosphorene-based field-effect transistors
Manthila Rajapakse, George Anderson, Congyan Zhang, Rajib Musa, Jackson Walter, Ming Yu, Jacek B. Jasinski
DOI: 10.1039/C9CP06547D
A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing
Yawei Gao, Yun Kyung Shin, Daniel Martinez, Guha Manogharan, Adri C. T. van Duin
DOI: 10.1039/C9CP03585K
Intercalation, decomposition, entrapment – a new route to graphene nanobubbles
Adriana Alieva, Cinzia Casiraghi
DOI: 10.1039/D0CP00592D
Dynamics of propene and propane in ZIF-8 probed by solid-state 2H NMR
Dieter Freude, Alexander G. Stepanov
DOI: 10.1039/D0CP00270D
Correction: Enhancement of electron accepting ability of para-benzoquinone by a single water molecule
Golda Mensa-Bonsu, Aude Lietard, Jan R. R. Verlet
DOI: 10.1039/D0CP90056G
Quantitative analysis of the coupling between proton and electron transport in peptide/manganese oxide hybrid films
Misong Ju, Ouk Hyun Cho, Jaehun Lee, Mani Balamurugan, Ki Tae Nam
DOI: 10.1039/C9CP05581A
Band alignment control in a blue phosphorus/C2N van der Waals heterojunction using an electric field
Zhihui Zhang, Zifeng Xie, Jian Liu, Ye Tian, Yan Zhang, Xing Wei, Tingting Guo, Lei Ni, Jibin Fan, Yijun Weng, Zhengdi Zha, Li Duan
DOI: 10.1039/C9CP06696A
Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation
DOI: 10.1039/C9CP02450F
Turing patterns modulation by chemical gradient in isothermal and non-isothermal conditions
Leonardo Silva-Dias, Alejandro Lopez-Castillo
DOI: 10.1039/D0CP00650E
BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation
Lucian Chan, Geoffrey R. Hutchison, Garrett M. Morris
DOI: 10.1039/C9CP06688H
こちらもおすすめ
3-(2-オキサプロピル)ベンzoic酸はどのように合成されますか?
3-(2-オキサプロピル)ベンzoic酸は、ベンzoic酸とプロパノ酸をヒドロキシム化合物として反応させて生成します。具体的には、ベンzoic酸とプロパノ酸を反...
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸の主な用途は何ですか?
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸は、主に医薬品の合成材料や研究用物質として使用されます。さらに、一部の薬理学的研究にも応用されています。
Biotin-PEG3-oxyamine HCl塩について、適切な化合物名称に適用される法規ガイドラインは何ですか?
Biotin-PEG3-oxyamine HCl塩は、GHS( Globally Harmonized System of Classification and...
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンはどのように合成されますか?
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンは、4-イソチオシアノフェノールと2-メトキシアリニルアミンのアミニド反応を用いて合成されます。この...
金粉蕨亭2'-O-葡萄糖甙の主な用途は何ですか?
金粉蕨亭2'-O-葡萄糖甙は主に薬理研究や医薬品製造に使用され、抗炎症作用や抗がん作用などがあります。また、その構造や性質から、合成化学や化学生理学の研究にも用...
2-(2-ニトロフェニル)酢酸ヒドライドの物理化学的性質は何ですか?
2-(2-ニトロフェニル)酢酸ヒドライドのCAS番号は114953-81-0です。この化合物は白色結晶性粉末で、分子量は244.12です。水溶性は限られており、...
5-(ヒドロキシメチル)-2-チオキソ-2,3-ジヒドロピリミジン-4(1H)-オンを取り扱う際の実験室安全事項は何ですか?
この化合物は高活性のため、取り扱いには注意が必要です。PPE(個人保護具)としてゴーグル、ガントリー、および防滴シールドを着用することが推奨されます。ドラフトチ...
11-脱氢血栓烷 b2の市場動向や研究トレンドはどうですか?
11-脱氢血栓烷 b2は、血栓溶解・抗凝固作用に関する研究で注目を集めています。特に心血管疾患の治療法開発において、市場の需要が高まっています。研究トレンドとし...
3,3-二甲基哌啶-4-酮はどのように保存すればよいですか?
3,3-二甲基哌啶-4-酮は避光、常温、乾燥した場所で保存してください。容器は密閉し、遠くから火源を離して保管することを確認してください。
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://static.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)

