Effective solvent mediated potentials of Na+ and Cl− ions in aqueous solution: temperature dependence
文献情報
Alexander Mirzoev, Alexander P. Lyubartsev
The effective solvent-mediated potentials for Na+ and Cl− ions in aqueous solution were calculated in a wide range of temperatures from 0 to 100 °C. The potentials have been determined using the inverse Monte Carlo approach, from the ion–ion radial distribution functions computed in 50 ns molecular dynamics simulations of ions and explicit water molecules. We further separated the effective potentials into a short-range part and an electrostatic long-range part represented by a coulombic potential with some dielectric permittivity. We adjusted the value of the dielectric permittivity to provide the fastest possible decay of the short-range potentials at larger distances. The obtained temperature dependence of the dielectric permittivity follows well the experimental data. We show also that the largest part of the temperature dependence of the effective potentials can be attributed to the temperature-dependent dielectric permittivity.
関連文献
Excited-state intramolecular proton transfer and conformational relaxation in 4′-N,N-dimethylamino-3-hydroxyflavone doped in acetonitrile crystals
Kazuki Furukawa, Norifumi Yamamoto, Kazuyuki Hino, Hiroshi Sekiya
DOI: 10.1039/C6CP04322D
Light-induced dipole moment modulation in diarylethenes: a fundamental study
Andrea Bianco, Giorgio Ferrari, Rossella Castagna, Andrea Rossi, Marco Carminati, Giorgio Pariani, Matteo Tommasini
DOI: 10.1039/C6CP05609A
A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues
Junjie Li, Alexander B. Pacheco, Krishnan Raghavachari, Srinivasan S. Iyengar
DOI: 10.1039/C6CP04450F
Growth patterns and structural motifs of cadmium clusters with up to 60 atoms: disordered or not?
Stephan Kohaut
DOI: 10.1039/C6CP04948F
The Ebola virus protein VP40 hexamer enhances the clustering of PI(4,5)P2 lipids in the plasma membrane
Jeevan B. GC
DOI: 10.1039/C6CP03776C
Combined TGA-MS kinetic analysis of multistep processes. Thermal decomposition and ceramification of polysilazane and polysiloxane preceramic polymers
C. García-Garrido, P. E. Sánchez-Jiménez, L. A. Pérez-Maqueda, José M. Criado
DOI: 10.1039/C6CP03677E
Interaction of triarylmethyl radicals with DNA termini revealed by orientation-selective W-band double electron–electron resonance spectroscopy
Gunnar Jeschke, Maxim Yulikov
DOI: 10.1039/C6CP05904J
Metallic cyanoacetylides of copper, silver and gold: generation and structural characterization
Carlos Cabezas, Carmen Barrientos, Antonio Largo, Jean-Claude Guillemin, J. L. Alonso
DOI: 10.1039/C6CP04474C
Interfacial catalysis in and initial reaction mechanism of Al2O3 films fabricated by atomic layer deposition using non-hydrolytic sol–gel chemistry
Lina Xu, Yanqiang Cao, Aidong Li
DOI: 10.1039/C6CP05842F
Control of morphology and defect density in zinc oxide for improved dye-sensitized solar cells
Seul Ah Kim, Muhammad Awais Abbas, Lanlee Lee, Byungwuk Kang, Hahkjoon Kim
DOI: 10.1039/C6CP04204J
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.










![2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure](https://static.chemtradehub.com/structs/122/1226781-80-1-09d5.webp)
![Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure](https://static.chemtradehub.com/structs/294/2945-96-2-092f.webp)


