Related papers: A temperature-dependent implicit-solvent model of …
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
One essential goal of constructing coarse-grained molecular dynamics (CGMD) models is to accurately predict non-equilibrium processes beyond the atomistic scale. While a CG model can be constructed by projecting the full dynamics onto a set…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
In this work, we present a new model for the interpretation of the local dynamic behavior and the mechanical reinforcement mechanism in polymer nanocomposites. The temperature dependence of the dynamics in the glassy region is described by…
In this study we use non-equilibrium thermodynamics to systematically derive a phase-field model of a polyelectrolyte gel coupled to a hydrodynamic model for a salt solution surrounding the gel. The governing equations for the gel account…
Thermodynamic models present binary interaction parameters, based on the Boltzmann weight. Discrepancies from experimental data lead to empirically consider temperature dependence of the parameters, but these modifications keep unchanged…
Electron transport in suspended and non-suspended GaAs point contacts (PCs) of different widths is experimentally studied. The superballistic contribution to the conductance, that demonstrates a distinctive quadratic dependence on the PC…
We develop an optimization-based approach to the problem of reconstructing temperature-dependent material properties in complex thermo-fluid systems described by the equations for the conservation of mass, momentum and energy. Our goal is…
We conducted a first-principles study of the dielectric properties of liquid propylene glycol (PG) and polypropylene glycol (PPG) using a recently developed chemical bond-based machine learning (ML) model for dipole moments [T. Amano et al.…
We describe an electrospray technique for in situ preparation, for differential scanning calorimetry study, of samples of molecular liquids quenched into the glassy state on extremely short time scales (hyperquenched). We study the case of…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
Continuing our study on ($CO_{2}$ + $O_{2}$) mixtures, this work reports new experimental($p$, $\rho$, $T$) data for two oxygen-rich mixtures with mole fractions $x$($O_{2}$) = (0.50 and 0.75) mol/mol, in the temperature range $T$ =…
Previous simulations of the one-dimensional Gross-Pitaevskii equation (GPE) with repulsive nonlinearity and a harmonic-oscillator trapping potential hint towards the emergence of quasi-integrable dynamics -- in the sense of quasi-periodic…
This paper concerns splitting-based iterative procedures for the coupled nonlinear thermo-poroelasticity model problem. The thermo-poroelastic model problem we consider is formulated as a three-field system of PDE's, consisting of an energy…
In this paper we analyze a new temperature-dependent model for adhesive contact that encompasses nonlocal adhesive forces and damage effects, as well as nonlocal heat flux contributions on the contact surface. The related PDE system…
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
The limited availability of accurate experimental data in wide ranges of pressure, temperature, and composition is the main constraining factor for the proper development and assessment of thermodynamic models and equations of state. In the…
Describing the dynamics and thermodynamics of amorphous materials near the glass transition is a major challenge in soft-matter physics and polymer engineering. Here, we show that the dependence of the dielectric alpha-relaxation time on…