Related papers: A temperature-dependent implicit-solvent model of …
We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations. This model has…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Polymer properties are inherently multi-scale in nature, where delicate local interaction details play a key role in describing their global conformational behavior. In this context, deriving coarse-grained (CG) multi-scale models for…
The use of an effective intermolecular potential often involves a compromise between more accurate, complex functional forms and more tractable simple representations. To study this choice in detail, we systematically derive coarse-grained…
Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal fluctuations. However, the realistic simulation of liquids…
We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…
We analyze, through molecular dynamics simulations, the temperature dependence of the thermal conductivity (k) of chain-oriented amorphous polyethylene (PE). We find that at increasing levels of orientation, the temperature corresponding to…
The paper considers a model for Bose gases in the so-called 'high-temperature range' below the temperature Tc, where Bose-Einstein condensation sets in.The model is of non-linear two-component type, consisting of a kinetic equation with…
We numerically study a simple model for thermo-reversible colloidal gelation in which particles can form reversible bonds with a predefined maximum number of neighbors. We focus on three and four maximally coordinated particles, since in…
The thermodynamic properties for three different types of off-lattice four-strand beta-sheet protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
We formulate a generalized self-consistent stochastic quantum kinetic theory for finite-temperature ultracold Bose gases interacting via a generic long-range interaction, applicable to a broad range of systems, by means of Keldysh…
The lowest dimensional gluon condensate $G_2$ is analyzed at finite temperature and chemical potential using a holographic model of QCD with conformal invariance broken by a background dilaton. Starting from the free energy of the model,…
We derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in the general framework of non-equilibrium…
The phonon Boltzmann transport equation (BTE) is widely utilized to study non-diffusive thermal transport. We find a solution of the BTE in the thin film transient thermal grating (TTG) experimental geometry by using a recently developed…
The temperature jump problem in polyatomic gas flow with translational/internal non-equilibrium is investigated, where the internal temperature is excited by volumetric heating, while the translational temperature is heated via the…
We consider the pairing induced in a strictly 2D electron gas (2DEG) by a proximate insulating film with polarizable localized excitations. Within a model of interacting 2D electrons and localized two-level systems, we calculate the…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
We show that the chemical potential of a one-dimensional (1D) interacting Bose gas exhibits a non-monotonic temperature dependence which is peculiar of superfluids. The effect is a direct consequence of the phononic nature of the excitation…
The discovery of colossal barocaloric effects in neopentyl glycol (NPG) makes plastic crystals promising candidates for solid-state refrigerants with lower environmental impact than vapour compression fluids. Optimising operational…