通过耦合到内部粒子库的自适应分辨率分子动力学模拟

三库系统平衡态的分子Monte Carlo模拟

Simulation of Equilibrated States via Molecular Monte Carlo Method of Systems Connected to 3 Reservoirs

大分子和胶体体系中的亚稳结构是非平衡态，其通常具有长的寿命并且导致模拟平衡的困难。为了从长寿命的亚稳态逃逸，我们提出了一种新设计的方法，分子蒙特卡罗模拟系统连接到3个水库：化学势$μ$，压力$P$，和温度$T$。根据Gibbs-Duhem方程针对热力学平衡条件调整这些储层中的一个储层，使得该调整的第三储层不会对相和状态产生不利影响。额外的自由度，即系统体积$V$和颗粒数量$N$，减少了非平衡态的动力学障碍并促进快速平衡。我们表明，全球各向异性的无缺陷的有序结构，如字符串状胶体组装，通过我们的方法获得。

三库连通系统的分子蒙特卡罗模拟方法

Molecular Monte Carlo simulation method of systems connected to three reservoirs

在传统的分子模拟中，亚稳态结构往往在相当长的计算时间内仍然存在，导致模拟平衡态的困难。为了克服这个困难，在这里，我们提出了一个新的设计方法，分子蒙特卡罗模拟系统连接到三个水库：化学势，压力和温度。Gibbs-Duhem方程将单组分系统的储层数量限制为2。然而，在利用2个或更少的储层的常规模拟中，系统倾向于被困在亚稳态中。即使在常规模拟中允许系统从这种亚稳态逃逸，固定的系统尺寸和/或固定数量的粒子也会导致在有序结构中产生缺陷。这种情况打破了有序结构的全局各向异性，并迫使结构的周期性与系统尺寸相称。在这里，我们将这三个水库连接起来，以克服这些困难。基于Gibbs-Duhem方程，设计了一种调节三个水库并获得稳定状态的方法。与其他传统的模拟技术利用不超过2个水库，我们的方法允许系统本身，同时调整系统的大小和粒子的数量的周期性和各向异性的有序结构。我们的方法需要更少的努力，初步模拟之前，生产运行，与其他先进的模拟技术，如multicanonical方法。本文还从热力学欧拉方程出发，讨论了一种适用于三库系统的自由能测量方法。这种测量方法比其他自由能测量方法需要更少的计算量。

Molecular dynamics of open systems: construction of a mean-field particle reservoir

The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the reservoirs. Here, we construct a combined, explicit reservoir by interfacing the atomistic region with regions of point-like, non-interacting particles (tracers) embedded in a thermodynamic mean field. The tracer molecules acquire atomistic resolution upon entering the atomistic region and equilibrate with this environment, while atomistic molecules become tracers gov…

Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests

In a recently proposed computational model of open molecular systems out of equilibrium [Ebrahimi Viand et al. J.Chem.Phys. 153, 101102 (2020)], the action of different reservoirs enters as a linear sum into the Liouville-type evolution equations for the open system's statistics. The linearity of the coupling is common to different mathematical models of open systems and essentially relies on neglecting the feedback of the system onto the reservoir due to their interaction. In this paper, we test the range of applicability of the computational model with a linear coupling to two different rese…

Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir

In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the adaptive resolution scheme (AdResS), with non-interacting tracers as particles reservoir, is combined with a fluctuating hydrodynamics (FHD) solver. The resulting algorithm, supported by a solid mathematical model, allows for a physically consistent exchange of matter and energy between the particle domain and its fluctuating continuum reservoir. Numerical tests…

基于量子点激光器的时分复用储备池计算：更高的复杂度是否能带来更优性能？

Time-multiplexed Reservoir Computing with Quantum-Dot Lasers: Does more complexity lead to better performance?

该研究针对带反馈的量子点激光器时分复用储备池计算，通过调节散射相互作用探究载流子动力学复杂度对预测性能的影响，发现最优性能需兼顾系统响应时间、任务需求及动力学的有效利用，弛豫振荡显著的激光器表现更优。