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The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately,…
We propose an improved effective-medium theory to obtain the concentration dependence of the viscosity of particle suspensions at arbitrary volume fractions. Our methodology can be applied, in principle, to any particle shape as long as the…
Using state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature: critical clusters nucleate with a density that…
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
Many metastable complex fluids such as colloidal glasses and gels show distinct nonlinear viscoelasticity with increasing oscillatory-strain amplitude; the storage modulus decreases monotonically as the strain amplitude increases whereas…
Gas-phase processes were long thought to be the key formation mechanisms for complex organic molecules in star-forming regions. However, recent experimental and theoretical evidence has cast doubt on the efficiency of such processes.…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
Concentrated particulate suspensions, commonplace in the pharmaceutical, cosmetic and food industries, display intriguing rheology. In particular, the dramatic increase in viscosity with strain rate (shear thickening and jamming) which is…
The relative importance of micelle solubilization and Krafft temperature on the appraisal of the flocculation rate is studied using a dodecane-in-water nanoemulsion as a model system. In 0.5 mM solutions of sodium dodecylsulfate (SDS),…
In the last few decades, theoretical and experimental studies of glass-forming liquids have revealed presence of universal regularities in the viscosity-temperature data. In the present work, we propose a viscosity model for scaling…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
A very early start up time of the hydrodynamic evolution is needed in order to reproduce observations from relativistic heavy-ion collisions experiments. At such early times the systems is still not locally equilibrated. Another source of…
The alkali metal ions in aqueous electrolyte solutions have strong influence on the surrounding network structure of water formed through hydrogen bonds. The extent of ionic perturbation to the structure of water depends on the nature of…
We use the complexity=volume (CV) prescription to study the effect of a magnetic field on the computational complexity for states in the gauge theories dual to two different gravitational models. In one of these theories the complexity…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Using the complex Langevin sampling strategy, field theoretic simulations are performed to study the equilibrium phase behavior and structure of symmetric polycation-polyanion mixtures without salt in good solvents. Static structure factors…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Molecular Dynamics simulations are performed on two sodium chloride solutions in TIP4P water with concentrations c=1.36 mol/kg and c=2.10 mol/kg upon supercooling. The isotherms and isochoresplanes are calculated. The temperature of maximum…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…