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We have performed multicanonical computer simulations of a small system of short protein-like heteropolymers and found that their aggregation transition possesses similarities to first-order phase separation processes. Not being a phase…
Thermoresponsive microgels are polymeric colloidal networks that can change their size in response to a temperature variation. This peculiar feature is driven by the nature of the solvent-polymer interactions, which triggers the so-called…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
Results of torsional oscillation tests are reported that were performed at the temperature T=230C on melts of a hybrid nanocomposite consisting of isotactic polypropylene reinforced with 5 wt.% of montmorillonite clay. Prior to mechanical…
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form…
Laser-based metal processing including welding and three dimensional printing, involves localized melting of solid or granular raw material, surface tension-driven melt flow and significant evaporation of melt due to the applied very high…
By means of atomistic molecular dynamics simulations we investigate the behaviour of poly(N-isopropylacrylamide), PNIPAM, in water at temperatures below and above the lower critical solution temperature (LCST), including the undercooled…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
Temperature dependence of the capacitance of the electrical double layer (EDL) in concentrated electrolytes/ionic liquids has been under debates for decades. To rationalise the capacitance vs temperature dependence, we run molecular…
We study the aggregation of peptides using the discrete molecular dynamics simulations. At temperatures above the alpha-helix melting temperature of a single peptide, the model peptides aggregate into a multi-layer parallel beta-sheet…
Electrostatic interactions in polymeric systems are responsible for a wide range of liquid-liquid phase transitions that are of importance for biology and materials science. Such transitions are referred to as complex coacervation, and…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
Linearly-sloped or `ramp' potentials belong to a class of core-softened models which possess a liquid-liquid critical point (LLCP) in addition to the usual liquid-gas critical point. Furthermore they exhibit thermodynamic anomalies in the…
For warm and hot dense plasma (WHDP), the ionization potential depression (IPD) is a key physical parameter in determining its ionization balance, therefore a reliable and universal IPD model is highly required to understand its microscopic…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
We present the exact solution of a microscopic statistical mechanical model for the transformation of a long polypeptide between an unstructured coil conformation and an $\alpha$-helix conformation. The polypeptide is assumed to be adsorbed…
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 ground states of noninteracting fermions in one-dimension with chiral symmetry form a class of topological band insulators, described by a topological invariant that can be related to the Zak phase. Recently, a generalization of this…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
We consider the thermodynamics of a homogeneous superfluid dilute Bose gas in the presence of weak quenched disorder. Following the zero-temperature approach of Huang and Meng, we diagonalize the Hamiltonian of a dilute Bose gas in an…