Related papers: A temperature-dependent implicit-solvent model of …
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
We report on the low temperature behaviour of the colloidal electrolyte by means of Molecular Dynamics simulations, where the electrostatic interactions were modeled using effective screened interactions. As in previous works, we have found…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
The density response of supercooled glycerol to an impulsive stimulated thermal grating (q=0.63 micron^-1) has been studied in the temperature range (T=200-340 K) where the structure rearrangement (alpha-relaxation) and thermal diffusion…
We propose the first, to our knowledge, coarse-grained modeling strategy for peptides where the effect of changes of the pH can be efficiently described. The idea is based on modeling the effects of the pH value on the main driving…
Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model (BSV) and the non polarizable simple point charge extended (SPC/E) model. At…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
In this paper we analyze a PDE system modelling (non-isothermal) phase transitions and damage phenomena in thermoviscoelastic materials. The model is thermodynamically consistent: in particular, no {\em small perturbation assumption} is…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels of oxygenation.…
An efficient implicit kinetic scheme is developed to solve the stationary phonon Boltzmann transport equation (BTE) based on the non-gray model including the phonon dispersion and polarization. Due to the wide range of the dispersed phonon…
. This study is devoted in the search of a model describing the best possible liquid and solid phases of the systems Cd-Te, Hg-Te, and Cd-Hg-Te. For the liquid phases, we used the model of Sub-regular Associated Solution (S.A.S).…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
A reliable model of viscosity in liquids using a dual liquid model framework is developed. The analytical expression arrived at exhibits the correct T-dependence Arrhenius-like. It is compared with the values of viscosity for water with…
A systematic theoretical study of temperature-gradient-induced electrokinetic flow and thermoelectric potential of electrolyte solutions in a micro-/nanocapillary is presented. The study is based on a semi-analytical model developed by…