相关论文: Recurrence quantification analysis as a tool for t…
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
A variational technique is used to derive analytical expressions for the sensitivity of several geometric indicators of flow separation to steady actuation. Considering the boundary layer flow above a wall-mounted bump, the six following…
Modeling fluid turbulence using a 'skeleton' of coherent structures has traditionally progressed by focusing on a few canonical experiments, such as pipe flow and Taylor-Couette flow. We here consider an alternative canonical experiment,…
To evaluate shear viscosity of ethylene glycol oligomers (EGO)/water binary mixture by means of coarse-grained molecular dynamics (CG-MD) simulations, we proposed the self-diffusion-coefficient-based parameterization of non-bonded…
Recurrence rate, determinism, average line length, and entropy of line lengths are measures of complexity in recurrence quantification analysis, that help to understand the structure, predictability and complexity of dynamical systems. In…
A class of Brownian dynamics algorithms for stochastic reaction-diffusion models which include reversible bimolecular reactions is presented and analyzed. The method is a generalization of the $\lambda$--$\newrho$ model for irreversible…
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005…
Modelling fluid turbulence using a `skeleton' of coherent structures has traditionally progressed by focusing on a few canonical laboratory experiments such as pipe flow and Taylor-Couette flow. We here consider the stratified inclined…
Many multi-variate time series obtained in the natural sciences and engineering possess a repetitive behavior, as for instance state-space trajectories of industrial machines in discrete automation. Recovering the times of recurrence from…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
This study deals with continuous limits of interacting one-dimensional diffusive systems, arising from stochastic distortions of discrete curves with various kinds of coding representations. These systems are essentially of a…
The phase behavior of fluids near weakly attractive substrates is studied by computer simulations of the coexistence curve of a Lennard-Jones (LJ) fluid confined in a slitlike pore. The temperature dependence of the density profiles of the…
Simulating physically plausible trajectories toward user-defined goals is a fundamental yet challenging task in fluid dynamics. While particle-based simulators can efficiently reproduce forward dynamics, inverse inference remains difficult,…
Recently, the intrinsic sampling method has been developed in order to obtain, from molecular simulations, the intrinsic structure of the liquid-vapor interface that is presupposed in the classical capillary wave theory. Our purpose here is…
Recurrence behavior of wave packets in coupled higher dimensional systems and periodically driven systems is analyzed, which takes place in the realm of higher coupling/modulation strength. We analyze the wave packet dynamics close to…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Grand canonical Monte Carlo simulations are used to explore the metastable fluid-fluid coexistence curve of the modified Lennard-Jones model of globular proteins of ten Wolde and Frenkel (Science, v277, 1975 (1997)). Using both mixed-field…
We show that all existing methods quantifying rotational motion in molecular fluids eventually fail in systems undergoing complex rotational motion characterised by slow, heterogeneous, or intermittent dynamics. This impacts in particular…