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首页> 外文期刊>The European physical journal, E. Soft matter >Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations
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Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations

机译：汉密尔顿自适应分辨率模拟中液体和固体现实理想模型的同时耦合

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摘要

To understand the properties of a complex system it is often illuminating to perform a comparison with a simpler, even idealised one. A prototypical application of this approach is the calculation of free energies and chemical potentials in liquids, which can be decomposed in the sum of ideal and excess contributions. In the same spirit, in computer simulations it is possible to extract useful information on a given system making use of setups where two models, an accurate one and a simpler one, are concurrently employed and directly coupled. Here, we tackle the issue of coupling atomistic or, more in general, interacting models of a system with the corresponding idealised representations: for a liquid, this is the ideal gas, i.e. a collection of non-interacting particles; for a solid, we employ the ideal Einstein crystal, a construct in which particles are decoupled from one another and restrained by a harmonic, exactly integrable potential. We describe in detail the practical and technical aspects of these simulations, and suggest that the concurrent usage and coupling of realistic and ideal models represents a promising strategy to investigate liquids and solids in silico.
机译：要了解复杂系统的属性，它通常会与更简单，甚至是理想化的相比进行比较。这种方法的原型应用是计算液体中的自由能和化学电位，这可以分解在理想和过量的贡献中。在相同的精神中，在计算机模拟中，可以在给定的系统中提取使用的特定系统，利用两个模型，准确的一个和更简单的设置，同时采用并直接耦合。在这里，我们解决耦合原子或更一般的系统的问题，以及具有相应理想化表示的系统的交互模型：对于液体，这是理想的气体，即非相互作用颗粒的集合;对于固体，我们采用理想的爱因斯坦晶体，一种构造，其中颗粒被彼此分离并被谐波，完全可达的电位抑制。我们详细描述了这些模拟的实际和技术方面，并表明现实和理想模型的并行使用和耦合代表了在硅中调查液体和固体的有希望的策略。

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