相关论文: Molecular dynamic simulation of directional crysta…

The dynamics of the discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is investigated by Monte Carlo simulations. The mobility of the growing surface was studied as a function of a small driving force…

Crystal growth has been widely studied for many years, and, since the pioneering work of Burton, Cabrera and Frank, spirals and target patterns on the crystal surface have been understood as forms of tangential crystal growth mediated by…

During the last decades, medical observations and multiscale data concerning tumor growth are mounting. At the same time, contemporary imaging techniques well established in clinical practice, provide a variety of information on real-time,…

We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et…

We review the current status of studies of the coalescence of binary neutron star systems. We begin with a discussion of the formation channels of merging binaries and we discuss the most recent theoretical predictions for merger rates.…

The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…

RNA function is deeply intertwined with its conformational dynamics. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in diverse contexts, including isolated…

We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective…

Experimental approaches have been applied to address questions in understanding three-dimensional chromatin organisation and function. As datasets increase in size and complexity, it becomes a challenge to reach a mechanistic interpretation…

In this article we give our perspective on the successes and promise of various molecular and coarse-grained simulation approaches to probing the effect of mechanical forces in the actin cytoskeleton.

The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…

Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…

We investigate the dynamical formation and evolution of binaries containing neutron stars in dense globular clusters. Our numerical simulations combine a simple Monte Carlo prescription for stellar dynamics, a sophisticated binary…

Molecular dynamics simulations are used to demonstrate that a binary solvent can be used to stratify colloidal mixtures when the suspension is rapidly dried. The solvent consists of two components, one more volatile than the other. When…

We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…

The dynamics of a close binary system of globular clusters is considered. It is shown that the star transfer process from one of the components to the other should lead to the decrease of dimension of the first cluster with simultaneous…

Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…

We use molecular dynamics (MD) simulations to study surface-directed spinodal decomposition (SDSD) in unstable binary ($AB$) fluid mixtures at wetting surfaces. The thickness of the wetting layer $R_1$ grows with time $t$ as a power-law…

We report a series of molecular dynamics simulations and investigate the possibility to separate a granular mixture of inelastic hard spheres by vigorously shaking it in a box made of two connected compartments. As its one-component…

The Minkowski operators (addition and substraction of sets in vectorial spaces) has been extensively used for Computer Graphics and Image Processing to represent complex shapes. Here we propose to apply those mathematical concepts to extend…