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In this study, we have derived a thermodynamically consistent phase-field model for two-phase flows with thermocapillary effects. This model accommodates variations in physical properties such as density, viscosity, heat capacity, and…
Phase separation in biomolecular mixtures can result from multiple physical interactions, which may act either complementarily or antagonistically. In the case of protein-nucleic acid mixtures, charge plays a key role but can have…
We introduce a method for classical trajectory calculations to simulate collisions between atoms and large rigid asymmetric-top molecules. Using this method, we investigate the formation of molecule-helium complexes in buffer-gas cooling…
Hydrogen bond patterns, proton ordering, and phase transitions of monolayer ice in two-dimensional hydrophobic confinement are fundamentally different from those found for bulk ice. To investigate the behavior of quasi-2D ice, we perform…
Chemical activity is known to affect phase coexistence and coarsening in liquid mixtures, most commonly through reaction-induced changes of intermolecular interactions. Here, we analyze a scenario in which chemical reactions regulate…
A differential scanning calorimetric technique has been used to obtain solid-liquid equilibrium temperatures for the mixtures naphthalene or biphenyl + 1-tetradecanol, or + 1-hexadecanol. All the systems show a simple eutectic point, whose…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
We investigate a non-equilibrium ionization state and an electron-ion two-temperature structure of the intracluster medium (ICM) in merging galaxy clusters using a series of N-body and hydrodynamic simulations. Mergers with various sets of…
We study a system of heteronuclear molecules on a triangular lattice and analyze the potential of this system for the experimental realization of a supersolid phase. The ground state phase diagram contains superfluid, solid and supersolid…
We propose a method of describing a phase transition in a cell fluid model with pair interaction potential that includes repulsive and attractive parts. An exact representation of the grand partition function of this model is obtained in…
We develop a new 3+1 dimensional Monte Carlo cascade solving the kinetic on-shell Boltzmann equations for partons including the inelastic gg <-> ggg pQCD processes. The back reaction channel is treated -- for the first time -- fully…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Analyzing three approximate methods to locate liquid-solid coexistence in simple systems, an observation is made that all of them predict the same functional dependence of the temperature on density at freezing and melting of the…
Electrical measurements were performed in dilute aqueous NdCl3 solutions from 298 to 523 K along the 25 MPa isobar to obtain limiting conductances and association constants. The specific conductance data were estimated using a continuous…
Non-equilibrium phase coexistence is commonly observed in both biological and artificial systems, yet understanding it remains a significant challenge. Unlike equilibrium systems, where free energy provides a unifying framework, the absence…
A pure and incompressible material is confined between two plates such that it is heated from below and cooled from above. When its melting temperature is comprised between these two imposed temperatures, an interface separating liquid and…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
This paper presents a modeling study of the oxidation of cyclohexane from low to intermediate temperature (650-1050 K), including the negative temperature coefficient (NTC) zone. A detailed kinetic mechanism has been developed using…