相关论文: Recurrence quantification analysis as a tool for t…
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials…
The properties of an active fluid, for example, a bacterial bath or a collection of microtubules and molecular motors, can be accessed through the dynamics of passive particle probes. Here, in the perspective of analyzing experimental…
This text describes a method to simultaneously reconstruct flow states and determine particle properties from Lagrangian particle tracking (LPT) data. LPT is a popular measurement strategy for fluids in which particles in a flow are…
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling…
Jamming transitions and the rheology of granular avalanches in fluids are investigated using experiments and numerical simulations. Simulations use the lattice-Boltzmann method coupled with the discrete element method, providing detailed…
We propose a new method to measure time-dependent linear susceptibilities in molecular simulations, which does not require the use of nonequilibrium simulations, subtraction techniques, or fluctuation-dissipation theorems. The main idea is…
We study the thermodynamic formalism for suspension flows over countable Markov shifts with roof functions not necessarily bounded away from zero. We establish conditions to ensure the existence and uniqueness of equilibrium measures for…
We explore quantization of the response of a molecular motor to periodic modulation of control parameters. We formulate the Pumping-Quantization Theorem (PQT) that identifies the conditions for robust integer quantized behavior of a…
One challenge with the analysis of complex systems and the interaction between such systems is that they are composed of different numbers of components, or simply the fact that a different number of observables is available for each…
The dynamics of water molecules plays a vital role in understanding water. We combined computer simulation and deep learning to study the dynamics of H-bonds between water molecules. Based on ab initio molecular dynamics simulations and a…
We show that the dynamics of supercooled liquids, analyzed from computer simulations of the binary mixture Lennard-Jones system, can be described in terms of a continuous time random walk (CTRW). The required discretization comes from…
We present a reduction-consistent and thermodynamically consistent formulation and an associated numerical algorithm for simulating the dynamics of an isothermal mixture consisting of $N$ ($N\geqslant 2$) immiscible incompressible fluids…
Quasiperiodicity, a partially synchronous state that precedes the onset of forced synchronization in hydrodynamic systems, exhibits distinct geometrical patterns based on the specific route to lock-in. In this study, we explore these…
Periodically-driven systems are ubiquitous in science and technology. In quantum dynamics, even a small number of periodically-driven spins leads to complicated dynamics. Hence, it is of interest to understand what constraints such dynamics…
We propose a theoretical approach to estimate the permeability coefficient of substrates (permeants) for crossing membranes from donor (D) phase to acceptor (A) phase by means of molecular dynamics (MD) simulation. A fundamental aspect of…
Couplings in complex real-world systems are often nonlinear and scale-dependent. In many cases, it is crucial to consider a multitude of interlinked variables and the strengths of their correlations to adequately fathom the dynamics of a…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
The last decade has witnessed a number of important and exciting developments that had been achieved for improving recurrence plot based data analysis and to widen its application potential. We will give a brief overview about important and…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…