Investigations of water/oxide interfaces by molecular dynamics simulations
Investigations of water/oxide interfaces by molecular dynamics simulations
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DOI：
10.1002/wcms.1537
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发表时间：
2021-06
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影响因子：
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通讯作者：
Ruiyu Wang;M. Klein;V. Carnevale;E. Borguet
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文献类型：
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作者：
Ruiyu Wang;M. Klein;V. Carnevale;E. Borguet
水/氧化物界面在地球上普遍存在，并对许多化学过程产生重要影响。例如，了解水和溶质吸附以及催化水分解可以帮助制造更好的燃料电池和太阳能电池，以克服迫在眉睫的能源危机；生物分子与水/氧化物界面之间的相互作用是解释生命起源的一种假设。然而，由于研究水/固界面的困难，这一领域的知识仍然有限。因此，近年来使用越来越复杂的实验技术和计算模拟进行了研究。虽然实验技术难以提供详细的微观结构信息，但分子动力学（MD）模拟具有令人满意的性能。在这篇综述中，我们讨论了水/氧化物界面的经典和从头算MD模拟。一般来说，我们对以下问题感兴趣：固体表面如何干扰界面水结构？界面水分子和吸附的溶质如何影响固体表面？界面环境如何影响溶剂和溶质的行为？最后，我们讨论了基于神经网络电位的MD模拟的应用进展，它提供了一个有希望的未来，因为这种方法已经能够对非常大的系统和长轨迹实现从头算级精度。
Water/oxide interfaces are ubiquitous on earth and show significant influence on many chemical processes. For example, understanding water and solute adsorption as well as catalytic water splitting can help build better fuel cells and solar cells to overcome our looming energy crisis; the interaction between biomolecules and water/oxide interfaces is one hypothesis to explain the origin of life. However, knowledge in this area is still limited due to the difficulty of studying water/solid interfaces. As a result, research using increasingly sophisticated experimental techniques and computational simulations has been carried out in recent years. Although it is difficult for experimental techniques to provide detailed microscopic structural information, molecular dynamics (MD) simulations have satisfactory performance. In this review, we discuss classical and ab initio MD simulations of water/oxide interfaces. Generally, we are interested in the following questions: How do solid surfaces perturb interfacial water structure? How do interfacial water molecules and adsorbed solutes affect solid surfaces and how do interfacial environments affect solvent and solute behavior? Finally, we discuss progress in the application of neural network potential based MD simulations, which offer a promising future because this approach has already enabled ab initio level accuracy for very large systems and long trajectories.