相关论文: Control-volume representation of molecular dynamic…

We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…

For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force…

A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…

An implicit Euler finite-volume scheme for a degenerate cross-diffusion system describing the ion transport through biological membranes is analyzed. The strongly coupled equations for the ion concentrations include drift terms involving…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

The Lagrangian, multi-dimensional, ideal, compressible gasdynamic equations are written in a multi-symplectic form, in which the Lagrangian fluid labels, $m^i$ (the Lagrangian mass coordinates) and time $t$ are the independent variables,…

In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…

The action principle by Low [Proc. R. Soc. Lond. A 248, 282--287] for the classic Vlasov-Maxwell system contains a mix of Eulerian and Lagrangian variables. This renders the Noether analysis of reparametrization symmetries inconvenient,…

We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…

Application of computation in many fields are growing fast in last two decades. Increasing on computation performance helps researchers to understand natural phenomena in many fields of science and technology including in life sciences.…

Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…

The dynamics of compressible liquid-vapor flow depends sensitively on the microscale behavior at the phase boundary. We consider a sharp-interface approach, and propose a multiscale model to describe liquid-vapor flow accurately, without…

In the recently introduced mass-polariton (MP) theory of light [Phys. Rev. A 95, 063850 (2017)], the optical force of light drives in a medium forward an atomic mass density wave. In this work, we present the Lagrangian formulation of the…

We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…

The velocity autocorrelation function (VACF) encapsulates extensive information about a fluid's molecular-structural and hydrodynamic properties. We address the following fundamental question: How well can a purely hydrodynamic description…

In molecular dynamics (MD) simulations, transitions between states are often rare events due to energy barriers that exceed the thermal temperature. Because of their infrequent occurrence and the huge number of degrees of freedom in…

We apply the physics-learning duality to molecular systems by complementing the physical description of interacting particles with a dual learning description, where each particle is modeled as an agent minimizing a loss function. In the…

The manipulation of a collection of fluid particles in a low Reynolds number environment has several important applications. As we demonstrate in this paper, this manipulation problem is related to the scientific question of how fluid flow…

Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+U correction based on the Hubbard model. This combined…

In this paper, we propose a new MUSCL scheme by combining the ideas of the Kurganov and Tadmor scheme and the so-called Deviation method which results in a well-balanced finite volume method for the hyperbolic balance laws, by evolving the…