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Development of a wavefunction-based electronic structure method for Monte-Carlo simulation of fluids

开发用于流体蒙特卡罗模拟的基于波函数的电子结构方法

基本信息

批准号：
EP/F000219/1
负责人：
Fred Manby
金额：
$ 36.21万
依托单位：
University of Bristol
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2008
资助国家：
英国
起止时间：
2008 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FF000219%2F1
关键词：
Development wavefunction based electronic structure

项目摘要

Our aim is to predict the properties of water and other liquids more accurately than is currentlypossible.Water - the most abundant, and essential liquid on the planet - still gives rise to controversy in thescientific community. It has a whole range of unusual properties, like the fact that ice is less densethan water, so it floats. These properties in turn relate to the way that the water molecules that makeup the liquid link together through so-called hydrogen bonds. Even the average number of these bonds made by each water molecule is not completely agreed upon by scientists. We are aiming to resolve these issues, and to explore a wide range of other properties of water, such as the speed at which water droplets form to make up clouds in the atmosphere. Our approach is to develop computer models (called Monte Carlo simulations) of the way water molecules interact with each other, and if these interactions are treated correctly we will be able to predict properties of water and other liquids, and contribute to the interpretation of experiments performed in other research groups around the world. We plan to model the interactions in the most accurate way that is computationally possible, by solving accurate approximations to the equations of quantum mechanics. The novelty of the method we are proposing lies in the fact that we will be able to increase the accuracy of our description of water to assess sources of error, and, as ever greater computer power becomes available, to create ever more faithful models of liquids.

我们的目标是比目前更准确地预测水和其他液体的性质。水--地球上最丰富、最基本的液体--仍然在科学界引起争议。它有一系列不寻常的特性，比如冰的密度比水小，所以它能漂浮。这些性质反过来又与构成液体的水分子通过所谓的氢键连接在一起的方式有关。即使是每个水分子形成的这些键的平均数量也没有得到科学家的完全同意。我们的目标是解决这些问题，并探索水的广泛其他性质，例如水滴形成大气中云的速度。我们的方法是开发水分子相互作用方式的计算机模型（称为Monte Carlo模拟），如果这些相互作用得到正确处理，我们将能够预测水和其他液体的性质，并有助于解释世界各地其他研究小组进行的实验。我们计划通过求解量子力学方程的精确近似，以计算上可能的最精确的方式来模拟相互作用。我们所提出的方法的新奇在于，我们将能够提高对水的描述的准确性，以评估错误的来源，并且，随着越来越强大的计算机能力的出现，我们将能够创造出越来越忠实的液体模型。