相关论文: A "fast growth" method of computing free energy di…

The large-deviation method allows to characterize an ergodic counting process in terms of a thermodynamic frame where a free energy function determines the asymptotic non-stationary statistical properties of its fluctuations. Here, we study…

We investigate the dynamical behavior of binary fluid systems in two dimensions using dissipative particle dynamics. We find that following a symmetric quench the domain size R(t) grows with time t according to two distinct algebraic laws…

Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…

A two-dimensional lattice gas of two species, driven in opposite directions by an external force, undergoes a jamming transition if the filling fraction is sufficiently high. Using Monte Carlo simulations, we investigate the growth of these…

Molecular dynamics simulations are performed for a supercooled simple liquid with changing the system size from N=108 to $10^4$ to examine possible finite-size effects. Although almost no systematic deviation is detected in the static pair…

We show that the Keller-Segel model in one dimension with Neumann boundary conditions and quadratic cellular diffusion has an intricate phase transition diagram depending on the chemosensitivity strength. Explicit computations allow us to…

The paper analyses stochastic systems describing reacting molecular systems with a combination of two types of state spaces, a finite-dimensional, and an infinite dimenional part. As a typical situation consider the interaction of larger…

We study changes in the chaotic properties of a many-body system undergoing a solid-fluid phase transition. To do this, we compute the temperature dependence of the largest Lyapunov exponents $\lambda_{max}$ for both two- and…

How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…

This work analyzes accelerating and decelerating wall-driven flows by quantifying the upper bound of transient energy growth using a Lyapunov-type approach. By formulating the linearized Navier-Stokes equations as a linear time-varying…

Monolayer cluster growth in far-from-equilibrium systems is investigated by applying simulation and analytic techniques to minimal hard core particle (exclusion) models. The first model (I), for post-deposition coarsening dynamics, contains…

Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…

We discuss the growth process of a crystalline phase out of a metastable over-compressed liquid that is brought into contact with a crystalline substrate. The process is modeled by means of molecular dynamics. The particles interact via the…

Granular systems confined in vertically vibrated shallow horizontal boxes (quasi two-dimensional geometry) present a liquid to solid phase transition when the frequency of the periodic forcing is increased. An effective model, where grains…

A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…

We study the motion of a one-dimensional particle which reverses its direction of acceleration stochastically. We focus on two contrasting scenarios, where the waiting-times between two consecutive acceleration reversals are drawn from (i)…

We develop a description of diffusion limited growth in solid-solid transformations, which are strongly influenced by elastic effects. Density differences and structural transformations provoke stresses at interfaces, which affect the phase…

The problem of bound states in delta potentials is revisited by means of Fourier transform approach. The problem in a simple delta potential sums up to solve an algebraic equation of degree one for the Fourier transform of the eigenfunction…

Jarzynski's equality [1] allows us to investigate free energy landscapes (FELs) by constructing distributions of work performed on a system from an initial ensemble of states to final states. This work is experimentally measured by…

A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…