On the Structure of Liquid Water: An ab initio QM/MM MD Simulation Study

机译：关于液态水的结构：从头开始的QM / MM MD模拟研究

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

Pattern and dynamics of hydrogen bonds in liquid water were investigated by a quantum mechanical/molecular mechanical molecular dynamics (QM/MM MD) simulation at Hartree-Fock (HF) level of theory. A large subregion of the whole system comprising two complete coordination shells was treated quantum mechanically in order to include all polarization and charge transfer effects and to obtain accurate data about structure and dynamics of the intermolecular bonds. The results of this investigation are in agreement with recent experimental findings and suggest that in liquid water every molecule forms in average 2.8, but almost as a rule less than four intermolecular hydrogen bonds.

机译：在Hartree-Fock（HF）理论水平上，通过量子力学/分子机械分子动力学（QM / MM MD）模拟研究了液态水中氢键的模式和动力学。为了包括所有极化和电荷转移效应，并获得有关分子间键的结构和动力学的准确数据，对包含两个完整配位壳的整个系统的一个较大子区域进行了量子力学处理。这项研究的结果与最近的实验结果相吻合，表明在液态水中每个分子平均形成2.8个分子，但通常少于四个分子间氢键。

著录项

来源
《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|751-754|共4页
会议地点 Loutraki(GR)
作者
D. Xenides; B. R. Randolf; B. M. Rode;
展开▼
作者单位

Theoretical Chemistry Division, Insitute of General, Inorganic and Theoretical Chemistry University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria;

展开▼
会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
QM/MM MD; Liquid water; ab initio HF; Hydrogen bonds;

机译：QM / MM MD;液态水；从头开始HF;氢键;

相似文献

外文文献
中文文献
专利

1. Carbon dioxide in liquid ammonia: An ab initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) simulation study on structure, dynamics and thermodynamics of solvation [J] . Prasetyo Niko, Hofer Thomas S. Journal of Molecular Liquids . 2020,第1期

机译：液氨二氧化碳：AB初始量子机械/分子机械分子动力学热力学集成（QM / MM MD TI）结构，动力学和溶剂热力学的仿真研究
2. Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study [J] . Xenides D, Randolf BR, Rode BM Journal of Molecular Liquids . 2006,第2a3期

机译：液态水中的氢键：从头算QM / MM MD模拟研究
3. Insights into the structure and dynamics of liquid water: A comparative study of conventional QM/MM and ONIOM-XS MD simulations [J] . Thaomola S., Tongraar A., Kerdcharoen T. Journal of Molecular Liquids . 2012,第Null期

机译：洞察液态水的结构和动力学：常规QM / MM和ONIOM-XS MD模拟的比较研究
4. On the Structure of Liquid Water: An ab initio QM/MM MD Simulation Study [C] . D. Xenides, B. R. Randolf, B. M. Rode Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

机译：关于液态水的结构：从头开始的QM / MM MD模拟研究
5. Ab initio studies on the solvation, electronic structures and intracluster reactions in M(+)L(n), with M(+)=magnesium and calcium singly-charged ions, L=water, methanol, ammonia, and n=1-6, and the elimination of a hydrogen atom in H atom in hydrated sodium clusters [D] . Chan, Ka Wai 2008

机译：从头开始研究M（+）L（n）中的溶剂化，电子结构和簇内反应，其中M（+）=镁和钙的单电荷离子，L =水，甲醇，氨和n = 1-6以及消除水合钠簇中H原子中的氢原子
6. Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa Redox Reactions and Solvation Free Energies [O] . Shina C. L. Kamerlin, Maciej Haranczyk, Arieh Warshel -1

机译：蛋白质中静电能的从头算QM / MM自由能模拟的进展：pKa氧化还原反应和溶剂化自由能的加速QM / MM研究
7. Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations [O] . -1

机译：芬顿衍生的OH基团使得MPNS酶使2羟乙基膦酸酯转化为甲基膦酸盐：AB Initio QM / MM MD模拟的见解

On the Structure of Liquid Water: An ab initio QM/MM MD Simulation Study

摘要

著录项

相似文献

相关主题

期刊订阅