Related papers: A temperature-dependent implicit-solvent model of …
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model (A. H\"uller and M. Pleimling, Int. Journal of Modern Physics C, 13, 947 (2002),…
Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…
We perform an ab initio analysis of the temperature dependence of the phase coherence length of finite temperature, quasi-one-dimensional Bose gases measured in the experiments of Richard et al. (Phys. Rev. Lett. 91, 010405 (2003)) and…
To support a new interpretation of the origin of the dynamic heterogeneity observed pervasively in fragile liquids as they approach their glass transition temperatures Tg, we demonstrate that the introduction of ~2 nm structural…
Electroactive polymers (EAP) are smart materials that can be used as actuators, sensors or energy harvesters in many fields. We had previously studied an ionic metal-polymer composites (IPMC), which consists in an ionic polymer film such as…
Glass transition temperature ($T_{\text{g}}$) plays an important role in controlling the mechanical and thermal properties of a polymer. Polyimides are an important category of polymers with wide applications because of their superior heat…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
We present and analyze a discontinuous Galerkin method for the numerical modelling of the non-linear fully-coupled thermo-poroelastic problem. For the spatial discretization, we design a high-order discontinuous Galerkin method on polygonal…
The two-body interaction in dilute solutions of polymer chains in good solvents can be modeled by means of effective bounded potentials, the simplest of which being that of penetrable spheres (PSs). In this paper we construct two simple…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
The local balance equations for the density, momentum, and energy of a dilute gas of elastic or inelastic hard spheres, strongly confined between two parallel hard plates are obtained. The starting point is a Boltzmann-like kinetic…
In this article, we study a thermodynamically consistent thermo-visco-elastic model describing the balance of internal energy in a heat-conducting inelastic body. In the considered problem, the temperature dependence appears in both the…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
In this study, we have derived a thermodynamically consistent phase-field model for two-phase flows with thermocapillary effects. This model accommodates variations in physical properties such as density, viscosity, heat capacity, and…
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…
By means of Metropolis Monte Carlo simulations of a coarse-grained model for flexible polymers, we investigate how the integrated autocorrelation times of different energetic and structural quantities depend on the temperature. We show…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…
We construct a parallel stochastic dynamics with invariant measure converging to the Gibbs measure of the low temperature Ising model. The proof of such convergence requires a polymer expansion based on suitably defined Peierls-type…