A hydro-kinetic scheme for the dynamics of hydrogen bonds in water-like fluids

Literature Information

Publication Date 2014-06-23
DOI 10.1039/C4CP00921E
Impact Factor 3.676
Authors

Nasrollah Moradi, Andreas Greiner, Simone Melchionna, Francesco Rao


View Original

Abstract

A hydro-kinetic scheme for water-like fluids, based on a lattice version of the Boltzmann equation, is presented and applied to the popular TIP3P model of liquid water. By proceeding in much larger steps than molecular dynamics, the scheme proves to be very effective in attaining global minima of classical pair potentials with directional and radial interactions, as confirmed by further simulations using the three-dimensional Ben-Naim water potential. The scheme is shown to reproduce the propensity of water to form nearly four hydrogen bonds per molecule, as well as their statistical distribution in the presence of thermal fluctuations, at a linear cost of computational time with the system size.

Related Literature

Heat-transfer enhancement and optimization design of a roadway with typical angles using field synergy theory

Yongliang Zhang, Xilong Zhang, Mingjie Li, Yunfei Liu, Zhen Hu

2023-11-21 Paper

DOI: 10.1039/D3SE00989K

Contents list

2024-01-16 Front/Back Matter

DOI: 10.1039/D4SE90007C

Novel porous Al-based composites for improved Al–water reaction performances by spark plasma sintering

Jinfan Wu, Tao Wang, Fen Xu, Lixian Sun, Yuan Gao, Hehui Wang, Guorong Zhang, Zhong Cao, Julan Zeng

2024-01-03 Paper

DOI: 10.1039/D3SE01162C

Understanding the “Berg limit”: the 65° contact angle as the universal adhesion threshold of biomatter

Matej Kanduč, Emanuel Schneck, Roland R. Netz

2023-12-12 Perspective

DOI: 10.1039/D3CP05084J

Pressure effects on both fluorescent emission and charge transport properties of organic semiconductors: a computational study

Yi Zeng, Wen Shi, Qian Peng, Yingli Niu, Zhiying Ma, Xiaoyan Zheng

2023-12-05 Paper

DOI: 10.1039/D3CP03852A

Effect of a single methyl substituent on the electronic structure of cobaltocene studied by computationally assisted MATI spectroscopy

Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng

2023-12-05 Paper

DOI: 10.1039/D3CP05120J

Insights into the multi-functional lithium difluoro(oxalate)borate additive in boosting the Li-ion reaction kinetics for Li3VO4 anodes

Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni

2023-12-06 Paper

DOI: 10.1039/D3CP04952C

Coexistence of topological node surface and Dirac fermions in phonon-mediated superconductor YB2C2

Siqi Wang, Mingmin Zhong, Haibo Liu, Meng Ju

2023-11-14 Paper

DOI: 10.1039/D3CP03678B

Observation of the possible magnetic correction above the Curie temperature in Cr2Si2Te6 single crystals

Yan Sun, Zhongzhu Jiang, Yang Li, Lanxin Liu, Hui Liang, Yiyan Wang, Dandan Wu, Na Li, Ying Zhou, Qiuju Li, Xiaoyu Yue, Wei Tong, Xuan Luo, Jianghe Lan, Xuefeng Sun

2023-11-28 Paper

DOI: 10.1039/D3CP03854H

New insights into the structure of the Ag(111)-p(4 × 4)-O phase: high-resolution STM and DFT study

T. V. Pavlova, V. M. Shevlyuga

2023-12-05 Paper

DOI: 10.1039/D3CP04962K

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.