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Microgels are often discussed as well-suited model system for soft colloids. In contrast to rigid spheres, the microgel volume and, coupled to this, the volume fraction in dispersion can be manipulated by external stimuli. This behavior is…
We present a computational framework for the simulations of powder-bed fusion of metallic alloys, which combines: (1) CalPhaD calculations of temperature-dependent alloy properties and phase diagrams, (2) macroscale finite element (FE)…
In this paper we consider an exactly solvable model which displays glassy behavior at zero temperature due to entropic barriers. The new ingredient of the model is the existence of different energy scales or modes associated to different…
Computer simulations were used to study the gel transition occurring in colloidal systems with short range attractions. A colloid-polymer mixture was modelled and the results were compared with mode coupling theory expectations and with the…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
A recent experiment [K. H. Kim, et al., Science 370, 978 (2020)] showed that it may be possible to detect a liquid-liquid phase transition (LLPT) in supercooled water by subjecting high density amorphous ice (HDA) to ultrafast heating,…
We study the kinetics of two-temperature induced phase separation (2-TIPS) in dilute binary mixtures of active ("hot") and passive ("cold") particles using molecular dynamics simulations and a coarse-grained hydrodynamic model. Following a…
The intracluster medium (ICM), composed of hot plasma, dominates the baryonic content of galaxy clusters and is primarily observable in X-rays. Its thermodynamic properties, pressure, temperature, entropy, and electron density, offer…
We study the dynamical regimes of a density-stratified fluid confined between isothermal no-slip top and bottom boundaries (at temperatures $T_t$ and $T_b$) via direct numerical simulation. The thermal expansion coefficient of the fluid is…
Biomolecular condensates, physically underpinned to a significant extent by liquid-liquid phase separation (LLPS), are now widely recognized by numerous experimental studies to be of fundamental biological, biomedical, and biophysical…
Polymer microgels exhibit intriguing macroscopic flow properties arising from their unique microscopic structure. Microgel colloids usually comprise a crosslinked polymer network with a radially decaying density profile, resulting in a…
The dynamical properties of entangled polymers originate from the dynamic constraints due to the uncrossability between polymer chains. We propose a highly coarse-grained simulation model with transient bonds for such dynamically…
An experimental investigation was made of the temperature dependence of the first step of a phase-slip line in a thin superconducting tin film. The depth of penetration of a nonequilibrium longitudinal electric field into the superconductor…
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…
A simulation model is presented, comprising elastic spheres with a short range attraction. Besides conservative forces, radial- and shear friction, and radial noise are added. The model can be used to simulate colloids, granular solids and…
We synthesize thermoresponsive poly(N-isopropylacrylamide) (PNIPAM) colloidal microgel particles of different stiffnesses by controlling the concentration of crosslinker in a one-pot synthesis method. We employ oscillatory rheology and…
We report the first observation of temperature-controlled reentrant transition in simulations of mixtures of small and big particles interacting via soft repulsive potential in 2D. As temperature increases, the system passes from a fluid…
A combination of Fourier transform infrared and phase transition measurements as well as molecular computer simulations, and thermodynamic modeling were performed to probe the mechanisms by which guanidinium salts influence the stability of…
We have studied the thermodynamics of isolated homopolymer chains of varying stiffness using a lattice model. A complex phase behaviour is found; phases include chain-folded `crystalline' structures, the disordered globule and the coil. It…
We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize…