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Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…
In this work, we investigate the Bell-Lavis model using entropic simulations for several values of the energy parameters. The $T\times\mu$ phase diagram and the ground state configurations are analyzed thoroughly. Besides, we examine the…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…
Despite the great advancement of experimental tools and theoretical models, a quantitative characterization of the microscopic structures of ion aggregates and its associated water hydrogen-bonding networks still remains a challenging…
Many dynamical systems can be described in terms of structured flows combining source/sink behavior, cyclic dynamics, and topology-constrained transport. These features arise across a wide range of domains, including physical, engineered,…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Liquid water is reluctant to lose hydrogen-bond coordination. Here we reveal that it also demands contraction and reorientation of the second molecular shell to compensate for coordination defects. Such molecular principle will be shown to…
Many features of real granular fluids under rapid flow are exhibited as well by a system of smooth hard spheres with inelastic collisions. For such a system, it is tempting to apply standard methods of kinetic theory and hydrodynamics to…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
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…
Water shows intriguing thermodynamic and dynamic anomalies in the supercooled liquid state. One possible explanation of the origin of these anomalies lies in the existence of a metastable liquid-liquid phase transition (LLPT) between two…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
If the nodes of a graph are considered to be identical barrels - featuring different water levels - and the edges to be (locked) water-filled pipes in between the barrels, one might consider the optimization problem of how much the water…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The movement of the triple contact line plays a crucial role in many applications such as ink-jet printing, liquid coating and drainage (imbibition) in porous media. To design accurate computational tools for these applications, predictive…
The aim of this paper is to present a modeling for the rheological behavior of simple liquids as a function of the amplitude of the imposed shear stress or strain. The elastic mode theory (Ref. 6) is first generalized to take into account…
The integrity of Water Quality Data (WQD) is critical in environmental monitoring for scientific decision-making and ecological protection. However, water quality monitoring systems are often challenged by large amounts of missing data due…
Higher order parameters in the hard disk fluid are computed to investigate the number, the life time and size of transient crystal nuclei in the pre-freezing phase. The methodology introduces further neighbor shells bond orientational order…
We consider transport in a fluid flow of arbitrary complexity but with a dominant flow direction. This is the situation encountered, for example, when analyzing the dynamics of sufficiently small particles immersed in a turbulent fluid and…
We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and…