Nuclear quantum effects in hydrogen bonded liquids of small molecules

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-17 DOI:10.1016/j.molliq.2025.127608

Imre Bakó , Ádám Madarász , László Pusztai

引用次数: 0

Abstract

Extensive molecular dynamics computer simulations have been conducted on ambient neat formamide, methanol and water, using unformly the polarizable AMOEBA force field for each molecule. Each of these molecules can form hydrogen bonded networks of varying extent. Nuclear quantum effects have been determined from the classical trajectories by applying the’GSTA’ scheme introduced recently. In each liquids, intramolecular N–H, O–H and C–H bonds are affected the most, while the first intermolecular H-bonding distances are also influenced. The effects of nuclear quantum effects on higher order correlations, such as angular distributions and 3D spatial correlations, are also demonstrated.

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小分子氢键液体中的核量子效应

利用均匀极化的变形虫力场，对环境中整洁的甲酰胺、甲醇和水进行了广泛的分子动力学计算机模拟。这些分子中的每一个都可以形成不同程度的氢键网络。利用最近介绍的“gsta”方案，从经典轨迹确定了核量子效应。在每种液体中，分子内的N-H、O-H和C-H键受影响最大，同时分子间的第一氢键距离也受影响。核量子效应对高阶相关的影响，如角分布和三维空间相关，也被证明。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.