Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction
文献情報
Martin J. Wiedemair, Manuel Hitzenberger, Thomas S. Hofer
The proton transfer properties of the dissociative water potential developed by Garofalini et al. were closely examined by carefully analyzing the pairwise screening functions of the three-body interaction. It was shown that a simultaneous adjustment of the exponential screening factor and the three-body cutoff distance enables a selective adjustment of the diffusive properties of an excess proton, while at the same time structural and other dynamical data remain unaffected to a large extend. To investigate proton transfer properties without the influence of nuclear quantum effects, deuterated systems have been investigated in addition to their hydrogen counterparts. It was shown that the suggested parameter set A leads to significantly improved diffusion coefficients and proton hopping rates. Comparison of proton transfer correlation functions to simulation data obtained from Car–Parrinello molecular dynamics simulations confirms the improved performance of the adjusted parametrization.
おすすめジャーナル

Current Opinion in Colloid & Interface Science

Russian Journal of Organic Chemistry

Russian Chemical Bulletin

Nature Medicine

Crystallography Reports

Current Opinion in Solid State & Materials Science

Russian Journal of Applied Chemistry

Saudi Pharmaceutical Journal

Russian Journal of General Chemistry

Russian Journal of Coordination Chemistry
関連文献
Nanostructured CuS networks composed of interconnected nanoparticles for asymmetric supercapacitors
Wenbin Fu, Weihua Han, Heming Zha, Junfeng Mei, Yunxia Li, Zemin Zhang, Erqing Xie
DOI: 10.1039/C6CP02228F
Utilization of the Donnan potential induced by reverse salt flux in pressure retarded osmosis systems
Chul Ho Park, Sung Jo Kwak, Joo-Youn Nam, Moon Seok Jang, Jung-Hyun Lee
DOI: 10.1039/C6CP03939A
Hybridization and de-hybridization between the locally-excited (LE) state and the charge-transfer (CT) state: a combined experimental and theoretical study
Qiang Gu, Yuguang Ma
DOI: 10.1039/C6CP02778D
Influence of solvent polarity on the structure of drop-cast electroactive tetra(aniline)-surfactant thin films
Thomas G. Dane, Julia E. Bartenstein, Beatrice Sironi, Benjamin M. Mills, O. Alexander Bell, J. Emyr Macdonald, Thomas Arnold, Charl F. J. Faul, Wuge H. Briscoe
DOI: 10.1039/C6CP05221E
Tribotronic control of friction in oil-based lubricants with ionic liquid additives
P. K. Cooper, H. Li, G. B. Webber, R. Atkin
DOI: 10.1039/C6CP04405K
Effects of the acceptor unit in dyes with acceptor–bridge–donor architecture on the electron photo-injection mechanism and aggregation in DSSCs
Ximena Zarate, Francisca Claveria-Cadiz, David Arias-Olivares, Angela Rodriguez-Serrano, Natalia Inostroza, Eduardo Schott
DOI: 10.1039/C6CP04662B
Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity
Xue-Ping Chang, Yiying Zheng, Ganglong Cui, Wei-Hai Fang, Walter Thiel
DOI: 10.1039/C6CP04919B
Insight into the pseudo π-hole interactions in the M3H6⋯(NCF)n (M = C, Si, Ge, Sn, Pb; n = 1, 2, 3) complexes
Yanli Zeng, Xiaoyan Li, Zheng Sun, Lingpeng Meng
DOI: 10.1039/C6CP03713E
Charge transfer reactions between gas-phase hydrated electrons, molecular oxygen and carbon dioxide at temperatures of 80–300 K
Wai Kit Tang, Han Zhang, Chi-Kit Siu
DOI: 10.1039/C6CP03324E
こちらもおすすめ
4'-ブロモビフェニル-3-メトークシーディ.ActionBarはどのように保存すればよいですか?
4'-ブロモビフェニル-3-メトークシーディ.ActionBarは、冷暗所で、直射日光を避け、密栓の容器に保存し、遠隔場所に保管してください。温度は常温(0〜2...
2-異丙基フェニルヒドラジン塩酸塩とは何ですか?
2-異丙基フェニルヒドラジン塩酸塩は、CAS番号58928-82-8を有する化合物で、構造式はC11H14N2HClです。これは塩基性化合物であり、水に溶けやす...
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンを取り扱う際の実験室安全事項は何ですか?
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンは取り扱いに注意が必要です。PPEとして防塵マスク、ゴーグル、手袋を使用し、ドラフトチャンバーを...
去甲基雷贝拉唑硫醚はどのように合成されますか?
去甲基雷贝拉唑硫醚は、ベンジミダゾール硫化物と3-メチル-4-ピリジノールの反応によって合成されます。具体的には、2-チオキシドベンジミダゾールと3-メチル-4...
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは安全ですか?
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは、毒性や刺激性の実験データに基づき、適切な取扱いと防護措置を講じることで安全に使用できます。...
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚の物理化学的性質は何ですか?
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚のCAS番号は86259-89-4です。この化合物は無色の液体で、分子量は約724.8です。高濃度では溶血性が報告されており...
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環はどのように保存すればよいですか?
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環は、室温で暗い場所に保管し、直射日光から遠ざけ、容器は密閉状態で保存してくだ...
6-アミノ-5-クロロ-2-シクロプロピルピリミジンカルボン酸の代替品はありますか?
この化合物の代替品には、ピロリミジン酸やその類似物、またピロリミジンカルボン酸の他の異性体があります。これらの代替品は、特定の化学反応や目的に応じて選択すること...
5-クロロベンゾ[1,3]二オキセイン-4-アミンに適用される法規ガイドラインは何ですか?
5-クロロベンゾ[1,3]二オキセイン-4-アミンはCAS番号379228-45-2に該当します。この化合物はGHS分類でH314(接触により急性毒性がある)と...
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.
![{3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure {3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure](https://static.chemtradehub.com/structs/170/170365-25-0-e4d7.webp)
![3-[4-(difluoromethoxy)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid structure 3-[4-(difluoromethoxy)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid structure](https://static.chemtradehub.com/structs/149/1496564-27-2-952e.webp)


