相关论文: Recurrence quantification analysis as a tool for t…
With the objective of demonstrating usefulness of thermostats in the study of dynamic critical phenomena in fluids, we present results for transport properties in a binary Lennard-Jones fluid that exhibits liquid-liquid phase transition.…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
An important step towards understanding the mechanistic basis of the central dogma is the quantitative characterization of the dynamics of nucleic-acid-bound molecular motors in the context of the living cell, where a crowded cytoplasm as…
We introduce a description of the collective transverse dynamics of charged (proton) beams in the stability regime by suitable classical stochastic fluctuations. In this scheme, the collective beam dynamics is described by time--reversal…
Flows on surfaces are one of the most fundamental and classical objects in dynamical systems, and are studied from various areas (e.g. integrable systems, differential equations, fluid mechanics). Though hyperbolic flows and recurrent flows…
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…
Many complex molecular systems owe their properties to local dynamic rearrangements or fluctuations that, despite the rise of machine learning (ML) and sophisticated structural descriptors, remain often difficult to detect. Here we show an…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
The dynamical heterogeneity in supercooled liquids measured by a molecular dynamics simulation has been quantified on the basis of the multifractal formalism. The singularity spectrum becomes broader as the glass transition is approached.…
We prove real analyticity of all the streamlines, including the free surface, of a steady stratified flow of water over a flat bed in the absence of stagnation points, with a H\"older continuous Bernoulli function and a H\"older…
Molecular dynamics results for the dynamic Prigogine-Defay ratio are presented for two glass-forming liquids, thus evaluating the experimentally relevant quantity for testing whether metastable-equilibrium liquid dynamics to a good…
In vitro reconstituted active systems, such as the ATP-driven microtubule bundle suspension developed by the Dogic group, provide a fertile testing ground for elucidating the phenomenology of active liquid crystalline states. Controlling…
An adaptive sampling approach for efficient detection of bifurcation boundaries in parametrized fluid flow problems is presented herein. The study extends the machine-learning approach of Silvester~(J. Comput. Phys., 553 (2026), 114743),…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
Dynamical systems and physical models defined on idealized continuous phase spaces are known to exhibit non-computable phenomena, examples include the wave equation, recurrent neural networks, or Julia sets in holomorphic dynamics. Inspired…
A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111)…
Crystal nucleation is relevant across the domains of fundamental and applied sciences. However, in many cases its mechanism remains unclear due to a lack of temporal or spatial resolution. To gain insights to the molecular details of…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
We investigate the variation of the driving force for crystallization of a supercooled liquid along isomorphs, curves along which structure and dynamics are invariant. The variation is weak, and can be predicted accurately for the…