相关论文: Tautomeric equilibrium in condensed phases
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…
We study stochastic particle systems that conserve the particle density and exhibit a condensation transition due to particle interactions. We restrict our analysis to spatially homogeneous systems on finite lattices with stationary product…
We present here the comparative study between the dynamics Choline and Tetra-methyl ammonium bromide. This is well known that deficiency in Choline would cause many severe diseases. No wonder why Choline is crucial component for our…
The molecular dynamics lattice gas method maps a molecular dynamics simulation onto a lattice gas using a coarse-graining procedure. This is a novel fundamental approach to derive the lattice Boltzmann method by taking a Boltzmann average…
We develop a 1+1 dimensional hydrodynamical model for central heavy-ion collisions at ultrarelativistic energies. Deviations from Bjorken's scaling are taken into account by implementing finite-size profiles for the initial energy density.…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…
The early dynamics in heavy-ion collisions involves a rapid, far from equilibrium evolution. This early pre-equilibrium stage of the dynamics can be modeled using kinetic equations. The effect of this pre-equilibrium stage on final…
The use of probe molecules to extract the local dynamical and structural properties of complex dynamical systems is an age-old technique both in simulations and experiments. A lot of important information which is not immediately accessible…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
We present a framework for simulating relaxation dynamics through a conical intersection of an open quantum system that combines methods to approximate the motion of degrees of freedom with disparate time and energy scales. In the vicinity…
Performing alchemical transformations, in which one molecular system is nonphysically changed to another system, is a popular approach adopted in performing free energy calculations associated with various biophysical processes, such as…
The recent demonstrations of viscous hydrodynamic electron flow in two-dimensional electron systems poses serious questions to the validity of existing transport theories, including the ballistic model, the collision-induced and…
In this paper, we study the evolution of a dense system of gluons, such as those produced in the early stages of ultra-relativistic heavy ion collisions. We describe the approach to thermal equilibrium using the small angle approximation…
Collective behaviour in suspensions of microswimmers is often dominated by the impact of long-ranged hydrodynamic interactions. These phenomena include active turbulence, where suspensions of pusher bacteria at sufficient densities exhibit…
Understanding the applicability of fluid-dynamical models to describe the hot and dense matter produced in the early stages of hadronic collisions is a fundamental problem in the field. In particular, it is not clear to what degree this…
In a recent paper [1] the scattering and transport of excess electrons in liquid argon in the hydrodynamic regime was investigated, generalizing the seminal works of Lekner and Cohen [2,3] with modern scattering theory techniques and…
We study the hydrodynamic behavior of three dimensional (3D) incompressible collections of self-propelled entities in contact with a momentum sink in a state with non-zero average velocity, hereafter called 3D easy-plane incompressible…
With the advent of very powerful particle accelerators, such as RHIC and the LHC, it becomes possible to study QCD in high energy collisions, in which the gluon content of the proton or nucleus is probed and its density becomes often large…