相关论文: Molecular Dynamics in a Grand Ensemble: Bergmann-L…
Modern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body physics, applied to a simple water model…
A tutorial introduction is presented for the calculation of the time dynamics for models of dissipative quantum mechanics where a small quantum system is coupled to noninteracting bosonic or fermionic reservoirs. We discuss the basics and…
Mathematically, the typical difference of Discrete Boltzmann Model (DBM) from the traditional hydrodynamic one is that the Navier-Stokes (NS) equations are replaced by a discrete Boltzmann equation. But physically, this replacement has a…
It is proposed a dimensional Lattice Boltzmann Method (LBM) of wide application for simulating fluid flow and heat transfer problems. The proposed LBM consists in the numerical solution of the discrete lattice Boltzmann equation (LBE) using…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Molecular Dynamics (MD) with a mesoscopic Lattice Boltzmann (LB) method for the solvent…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
In bulk systems the calculation of the main thermodynamic quantities leads to the same expectation values in the thermodynamic limit, regardless of the choice of the statistical ensemble. Single linear molecules can be still regarded as…
We present a series of three-dimensional discrete Boltzmann (DB) models for compressible flows in and out of equilibrium. The key formulating technique is the construction of discrete equilibrium distribution function through inversely…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…
When applied to binary solutions, thermal gradients lead to the generation of concentration-gradients and thus to inhomogeneous systems. While being known for more than 150 years, the molecular origins for this phenomenon are still debated,…
With recent advances in structural biology, including experimental techniques and deep learning-enabled high-precision structure predictions, molecular dynamics methods that scale up to large biomolecular systems are required. Current…
The model of multi-level open quantum system interacting with a non-vacuum reservoir in the rotating wave approximation is considered. We provide an exact integral representation for the reduced density matrix of the system. For identical…
The so-called 'raspberry' model refers to the hybrid lattice-Boltzmann (LB) and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of colloidal particles, originally developed by [V. Lobaskin and B. D\"unweg, New…
We consider a continuum model describing the dynamic behavior of nematic liquid crystal elastomers (LCEs) and implement a numerical scheme to solve the governing equations. In the model, the Helmholtz free energy and Rayleigh dissipation…
We propose a BGK-type kinetic model for relativistic reactive gas mixtures. This model serves as a computationally tractable yet physically consistent alternative to the corresponding Boltzmann equation. The relaxation operator is…
We present an extensive introduction to quantum collision models (CMs), also known as repeated interactions schemes: a class of microscopic system-bath models for investigating open quantum systems dynamics whose use is currently spreading…
The Boltzmann equation is a powerful theoretical tool for modeling the collective dynamics of quantum many-body systems subject to external perturbations. Analysis of the equation gives access to linear response properties including…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
We present a comparative study of two computer simulation methods to obtain static and dynamic properties of dilute polymer solutions. The first approach is a recently established hybrid algorithm based upon dissipative coupling between…