相关论文: Polymorphism, thermodynamic anomalies and network …
We investigated the equilibrium properties of a one-dimensional system of classical particles which interact in pairs through a bounded repulsive potential with a Gaussian shape. Notwithstanding the absence of a proper fluid-solid phase…
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…
In this work we present the general phase behavior of short tubelike flexible polymers. The geometric thickness constraint is implemented through the concept of the global radius of curvature. We use sophisticated Monte Carlo sampling…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in many physical observables, knowledge about their properties is very rare. For silica which is one of the prototype glass-forming…
Here I show that experimental and simulation data on liquid water using vibrational (infrared and Raman) and X-ray (absorption and emission) spectroscopies, as well as recent data from X-ray scattering, are fully consistent with a two-state…
We study the relaxation dynamics of a binary Lennard-Jones liquid in the presence of an amorphous wall generated from equilibrium particle configurations. In qualitative agreement with the results presented in Nature Phys. {\bf 8}, 164…
Low-density networks of molecules or colloids are formed at low temperatures when the interparticle interactions are valence limited. Prototypical examples are networks of patchy particles, where the limited valence results from highly…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general…
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…
We use a simple and efficient computer model to investigate the physical properties of bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite range pair interactions between them. The pair potentials…
Water famously expands upon freezing, foreshadowed by a negative coefficient of expansion of the liquid at temperatures close to its freezing temperature. These behaviors, and many others, reflect the energetic preference for local…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
Liquid water is well-known for its intriguing thermodynamic anomalies in the supercooled state. The phenomenological two-state models - based on the assumption of the existence of two types of competing local states (or, structures) in…
We conduct molecular dynamics computer simulations of a system of Lennard-Jones particles, polydisperse in both size and mass, at a fixed density and temperature. We test for and quantify systematic changes in dynamical properties that…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
The phase behavior of ionic fluids on simple cubic and tetragonal (anisotropic) lattices has been studied by grand canonical Monte Carlo simulations. Systems with both the true lattice Coulombic potential and continuous-space $1/r$…
Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…