Mathematical Challenges of Molecular Dynamics: A Chemo-Mathematical Forum

分子动力学的数学挑战：化学数学论坛

• 批准号: EP/F03685X/1
• 负责人: Johannes Zimmer
• 金额: $ 9.97万
• 依托单位: University of Bath
• 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%2FF03685X%2F1
• 关键词: Mathematical; Challenges; Molecular; Dynamics; Chemo

In order for the mathematics community in the UK to work towards a broad and productive partnership with science and engineering at the molecular scale, establishing an interdisciplinary Molecular Dynamics (MD) network will be an important step. The network will- focus and connect emerging mathematical research in the UK,- allow mathematicians to learn about the challenges of real-world MD simulations in the applied sciences,- and expose users of MD to state-of-the-art mathematical techniques.We are interested in covering all mathematics-related aspects of MD in this network, which we envision as a nucleation point for a long-term two-way interaction between scientists and mathematicians. The vision is that mathematical contributions potentially lead to more robust and efficient techniques in MD simulations, while the input from the Sciences serves as a paradigm for complex systems and may stimulate the development of new mathematical tools dealing with complexity. In fluid dynamics, the interaction between experimentalists and mathematicians has revolutionised the field in the last century. We believe that such interaction will be equally fruitful in MD, which will be a dominant technology in this century.

为了使英国数学界在分子尺度上与科学和工程建立广泛而富有成效的伙伴关系，建立一个跨学科的分子动力学（MD）网络将是重要的一步。该网络将集中并连接英国新兴的数学研究，使数学家能够了解应用科学中现实世界MD模拟的挑战，并使MD用户接触到最先进的数学技术。我们有兴趣在这个网络中涵盖MD的所有与数学相关的方面，我们设想这是科学家和数学家之间长期双向互动的核心点。我们的愿景是，数学的贡献可能会导致MD模拟中更强大、更有效的技术，而来自科学的输入可以作为复杂系统的范例，并可能刺激处理复杂性的新数学工具的发展。在上个世纪的流体动力学中，实验学家和数学家之间的相互作用彻底改变了这一领域。我们相信这样的互动将在MD中同样富有成效，这将是本世纪的主导技术。

项目成果

Kinetic Relations for a Lattice Model of Phase Transitions

相变晶格模型的动力学关系

• DOI: 10.1007/s00205-012-0566-8
• 发表时间: 2012
• 期刊: Archive for Rational Mechanics and Analysis
• 影响因子: 2.5
• 作者: Schwetlick H

Travelling wave solutions for a quasilinear model of Field Dislocation Mechanics

• DOI: 10.1016/j.jmps.2010.09.008
• 发表时间: 2010-12
• 期刊: Journal of The Mechanics and Physics of Solids
• 影响因子: 5.3
• 作者: A. Acharya;Karsten Matthies;J. Zimmer

On selection criteria for problems with moving inhomogeneities

运动不均匀性问题的选择标准

• DOI: 10.48550/arxiv.1011.4596
• 发表时间: 2010
• 作者: Herrmann M

A convergent string method: Existence and approximation for the Hamiltonian boundary-value problem

收敛弦法：哈密顿边值问题的存在性和逼近

• DOI: 10.48550/arxiv.1502.01741
• 发表时间: 2015
• 作者: Schwetlick H