Related papers: The constant-pressure molecular dynamics for finit…

Dynamical system techniques are extremely useful to study cosmology. It turns out that in most of the cases, we deal with finite isolated fixed points corresponding to a given cosmological epoch. However, it is equally important to analyse…

The objective of the present paper is to investigate the mechanical properties of carbon nanotubes. We use classical molecular dynamics simulation in order to study the effect of external compression, bending and torsion to nanotubes. We…

We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…

Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…

We describe the thermodynamic state of a single-phase fluid confined to a porous medium with Hill's thermodynamics of small systems, also known as nanothermodynamics. This way of defining small system thermodynamics, with a separate set of…

Sensing technologies have been under research and development for their varied applications from microelectronics to space exploration. With the end of Moores law in sight, there is growing demand for shrinking materials and improving…

The liquid-gas phase transition in finite nuclei is studied in a heated liquid-drop model where the drop is assumed to be in thermodynamic equilibrium with the vapour emanated from it. Changing pressure along the liquid-gas coexistence line…

This paper provides a new unified framework for second-moment stability of discrete-time linear systems with stochastic dynamics. Relations of notions of second-moment stability are studied for the systems with general stochastic dynamics,…

Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…

This is a brief review of recent theoretical efforts to understand persistence in nonequilibrium systems. Some of the recent experimental results are also briefly mentioned. I also discuss recent generalizations of persistence in various…

A conceptual model for microscopic-macroscopic slow-fast stochastic systems is considered. A dynamical reduction procedure is presented in order to extract effective dynamics for this kind of systems. Under appropriate assumptions, the…

Investigation into the physics of foaming has traditionally been focused on aqueous systems. Non-aqueous foams, by contrast, are not well understood, but have been the subject of a recent surge in interest motivated by the need to manage…

Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size…

In this article, we study the pressure at infinity of potentials defined over countable Markov shifts. We establish an upper semi-continuity result concerning the limiting behaviour of the pressure of invariant probability measures, where…

In two papers we proposed a continuum model for the dynamics of systems of self propelling particles with kinematic constraints on the velocities and discussed some of its properties. The model aims to be analogous to a discrete algorithm…

We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…

A crucial issue in fluid dynamics is related to the knowledge of the fluid pressure. A new general pressure equation is derived from compressible Navier-Stokes equation. It is argued that this new pressure equation allows unifying…

Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…

We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…