Car-parrinello molecular dynamics simulation of liquid formic acid

Bako  I; Hutter  J; Palinkas  G

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Car-parrinello molecular dynamics simulation of liquid formic acid

【24h】

Car-parrinello molecular dynamics simulation of liquid formic acid

机译：

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

First-principles molecular dynamics has been used to investigate the structural, vibrational, and energetic properties of formic acid, formic acid-formate anion dimers, and liquid formic acid in a periodically repeated box with 32 formic acid molecules. We found that in liquid formic acid the hydrogen-bonded clusters mainly consist of linear branching chains. From our simulation, we got good agreement with the available structural and dynamical data. We also studied the proton transfer in the cis-formic acid-formate anion dimer, and we showed that this proton transfer does not have any potential barrier. The hydrogen bonding statistics as well as the mean lifetime of the hydrogen bonds are analyzed.

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第6期|2188-2194|共7页
作者
Bako I; Hutter J; Palinkas G;
展开▼
作者单位

Hungarian Acad Sci, Chem Res Ctr, H-1525 Budapest, Hungary;

Univ Zurich, Inst Phys Chem, CH-8057 Zurich, Switzerland;

展开▼
收录信息
原文格式 PDF
正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
1ST PRINCIPLES SIMULATIONS; DENSITY-FUNCTIONAL THEORY; AB-INITIO; HYDROGEN-BOND; NEUTRON-DIFFRACTION; POTENTIAL-ENERGY; WATER CLUSTERS; X-RAY; ION; DIMER;

相似文献

外文文献
中文文献

1. Effect of Formic Acid on Furfural Diffusion in Transformer Oil–Paper Insulation Based on Molecular Dynamics Simulation [J] . Heng Zhang, Chuying Liu, Enze ZhangXianhao FanYiyi ZhangQiang FuJi LiuJiefeng LiuThomas Wu IEEE transactions on dielectrics and electrical insulation: A publication of the IEEE Dielectrics and Electrical Insulation Society . 2023,第2期

机译：Effect of Formic Acid on Furfural Diffusion in Transformer Oil–Paper Insulation Based on Molecular Dynamics Simulation
2. Short-Range Structure of Yttrium Alumino-Silicate Glass for Cancer Radiotherapy: Car-Parrinello Molecular Dynamics Simulations [J] . Christie Jamieson K., Tilocca Antonio advanced engineering materials . 2010,第7期

机译：Short-Range Structure of Yttrium Alumino-Silicate Glass for Cancer Radiotherapy: Car-Parrinello Molecular Dynamics Simulations
3. Short-Range Structure of Yttrium Alumino-Silicate Glass for Cancer Radiotherapy: Car-Parrinello Molecular Dynamics Simulations [J] . Jamieson K. Christie, Antonio Tilocca Advanced Engineering Materials . 2010,第7期

机译：Short-Range Structure of Yttrium Alumino-Silicate Glass for Cancer Radiotherapy: Car-Parrinello Molecular Dynamics Simulations
4. Redesign NAMD Molecular Dynamics Non-Bonded Force-Field on Sunway Manycore Processor [C] . Junshi Chen, Hong An, Binghui Yan, IEEE International Conference on High Performance Computing and Communications . 2019

机译：Redesign Namd Molecular Dynamics非粘结力场在Sunway ManiveCore处理器上
5. Membrane Permeability Prediction of Drug-like Molecules with Molecular Dynamics and Free Energy Calculations =基於分子動力學和自由能計算的藥物分子膜滲透性預測 [D] . Tse, Chi Hang. 2020

机译：Membrane Permeability Prediction of Drug-like Molecules with Molecular Dynamics and Free Energy Calculations =基于分子动力学和自由能计算的药物分子膜渗透性预测
6. Exploring the Proton Conductance and Drug Resistance of BM2 Channel through Molecular Dynamics Simulations and Free Energy Calculations at Different pH Conditions [O] . Zhang Yuxin, Shen Hujun, Zhang Mingbo, 2013

机译：Exploring the proton Conductance and Drug Resistance of Bm2 Channel through molecular Dynamics simulations and Free Energy Calculations at Different pH Conditions
7. Moglicheiten und Grenzen der SIMULATION mit Hilfe des “SYSTEM - DYNAMICS”Ansatzen von Forrester als Methode der Untersuchung complexer Systeme am Beispiel eines typischen Transportsystems der Luft – und Raumfahrt [R] . P. Scheller 1974

机译：moglicheiten und Grenzen der sImULaTION mit Hilfe des“sYsTEm - DYNamICs”ansatzen von Forrester als methode der Untersuchung complexer systeme am Beispiel eines typischen Transportsystems der Luft - und Raumfahrt

Car-parrinello molecular dynamics simulation of liquid formic acid

摘要

著录项

相似文献

相关主题

期刊订阅