Related papers: Thermal compaction of disordered and elastin-like …
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
This study uses two-dimensional infrared (2D IR) spectroscopy in conjunction with isotope labeling and spectral modeling from molecular dynamics simulations to identify the dominant turn conformations that exist in equilibrium ensembles of…
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…
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…
Thermal compositional multiphase flow in porous media with phase transitions involves complex nonlinear interactions among flow, transport, and phase equilibrium. This paper presents a persistent-variable formulation for thermal…
A low-temperature dynamical transition has been reported in several proteins. We provide the first observation of a `protein-like' dynamical transition in nonbiological aqueous environments. To this aim we exploit the popular colloidal…
The thermal sensitive electrical parameter (TSEP) method is crucial for enhancing the reliability of power devices through junction temperature monitoring. The TSEP method comprises three key processes: calibration, regression, and…
Membranes containing a wide variety of ternary mixtures of high chain-melting temperature lipids, low chain-melting temperature lipids, and cholesterol undergo lateral phase separartion into coexisting liquid phases at a miscibility…
The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
We study the non-equilibrium coarsening dynamics of a binary liquid solvent around a colloidal particle in a presence of a time-dependent temperature gradient that emerges after temperature quench of a suitably coated colloid surface. The…
We have performed a series of N-body/hydrodynamical (TreeSPH) simulations of clusters and groups of galaxies, selected from cosmological N-body simulations within a $\Lambda$CDM framework: these objects have been re-simulated at higher…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
Motivated by the idea that intrinsically disordered proteins (IDPs) condense into liquid-like droplets within cells, we carry out Monte Carlo simulations of a polymer lattice model to study the relationship between charge patterning and…
We present numerical evidence using Monte Carlo simulations of finite-temperature phase transition in two dimensional Coulomb Glass lattice model with random site energies at half-filling. For the disorder strengths ($W$) studied in this…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…
This article presents an entropy stability analysis of smoothed dissipative particle dynamics (SDPD) to review the validity of particle discretization of entropy equations. First, we consider the simplest SDPD system: a simulation of…
The temperature-dependent composition and phase formation during physical vapor deposition (PVD) of Mg-Ca thin films is modelled using a CALPHAD-based approach. Considering the Mg and Ca sublimation fluxes calculated based on the vapor…
We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…