Related papers: Thermal compaction of disordered and elastin-like …
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
The temperature and length scale dependence of solvation properties of spherical hard solvophobic solutes is investigated in the Jagla liquid, a simple liquid that consists of particles interacting via a spherically symmetric potential…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
We have performed chain-growth simulations of minimalistic hybrid lattice models for polymers interacting with interfaces of attractive solid substrates in order to gain insights into the conformational transitions of the polymers in the…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
Copolymerization is commonly employed to tune polymers' glass formation and improve properties such as ion conductivity and adhesion. Classically, mixing rules such as the Fox equation are employed to explain glass transition temperature…
In this work, we investigate the Bell-Lavis model using entropic simulations for several values of the energy parameters. The $T\times\mu$ phase diagram and the ground state configurations are analyzed thoroughly. Besides, we examine the…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…
Ultracold plasmas are a promising candidate for the creation of strongly-coupled Coulomb systems. Unfortunately, the values of the coupling parameter Gamma_e actually achieved after photoionization of the neutral atoms remain relatively…
We present confocal microscopy studies of novel particle-stabilized emulsions. The novelty arises because the immiscible fluids have an accessible upper critical solution temperature. The emulsions have been created by beginning with…
Poly(N-isopropylacrylamide) (pNIPAM) microgels are renowned for their thermoresponsive behavior, exhibiting a distinct volume phase transition (VPT) upon temperature changes. This study investigates the influence of microgel softness,…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
We study whether it is possible to use high-$p_\perp$ data/theory to constrain the temperature dependence of the shear viscosity over entropy density ratio $\eta/s$ of the matter formed in ultrarelativistic heavy-ion collisions at the BNL…
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite…
We introduce a closure model for coarse-grained kinetic theories of polar active fluids. Based on a quasi-equilibrium approximation of the particle distribution function, the model closely captures important analytical properties of the…
A challenging topic in materials engineering is the development of numerical models that can accurately predict material properties with atomistic accuracy, matching the scale and level of detail achieved by experiments. In this regard,…
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate…
Temperature probability distribution functions (PDFs) are a compact description of the thermal structure of multi-phase turbulent gas, and are directly linked to observables such as emission/absorption line ratios and phase mass fractions.…
Developing enzymes with desired thermal properties is crucial for a wide range of industrial and research applications, and determining temperature stability is an essential step in this process. Experimental determination of thermal…
This is an integrated experimental and theoretical study of the dynamics and rheology of self-crosslinked, slightly charged, temperature responsive soft Poly(N-isopropylacrylamide) (pNIPAM) microgels over a wide range of concentration and…