相关论文: Small ionic radii limit time step in Martini 3 mol…

Dynamic fragmentation simulations are essential for predicting material response at high strain rates, yet explicit dynamic simulations that combine an extrinsic cohesive-zone model (CZM) with penalty-based contact often exhibit severe…

In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…

Lubrication equations allow to describe many structurin processes of thin liquid films. We develop and apply numerical tools suitable for their analysis employing a dynamical systems approach. In particular, we present a time integration…

Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities. A nearly universal feature of MD numerical integration…

We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…

The complex physics of self-assembly in colloidal crystals on deformable interfaces and surfaces poses interesting possibilities for the designability and synthesis of next-generation metamaterials. The goal of this article is to…

Conventional kinesin walks by a hand-over-hand mechanism on the microtubule (MT) by taking $\sim$ 8$nm$ discrete steps, and consumes one ATP molecule per step. The time needed to complete a single step is on the order of twenty…

Trapped-ion optical clocks are capable of achieving systematic fractional frequency uncertainties of $10^{-18}$ and possibly below. However, the stability of current ion clocks is fundamentally limited by the weak signal of single-ion…

Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an extended phase space. Standard PIMD simulations are…

The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a multiple-time-step (MTS) integrator that evaluates certain…

We present the results of large scale simulations of 4th order nonlinear partial differential equations of dif- fusion type that are typically encountered when modeling dynamics of thin fluid films on substrates. The simulations are based…

Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…

We study the Rayleigh-Taylor instability (RTI) at a prominence-corona transition region in a non-linear regime. Our aim is to understand how the presence of neutral atoms in the prominence plasma influences the instability growth rate, and…

We present a simple coarse-grained bead-and-spring model for lipid bilayers. The system has been developed to reproduce the main (gel-liquid) transition of biological membranes on intermediate length scales of a couple of nanometres and is…

Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…

The extent of mixed regions around convective zones is one of the biggest uncertainties in stellar evolution. 1D overshooting descriptions introduce a free parameter ($f_{ov}$) that is in general not well constrained from observations.…

A key factor influencing a drug's efficacy is its residence time in the binding pocket of the host protein. Using atomistic computer simulation to predict this residence time and the associated dissociation process is a desirable but…

Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…

We analyse the behaviour of the linear phase of the Rayleigh-Taylor instability (RTI) in the presence of a foam. Such a problem may be relevant, for example, to some inertial confinement fusion (ICF) scenarios such as foams within the…

The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…