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The isotropic-nematic (I-N) phase transition in a system of long straight rigid rods of length k on square lattices is studied by combining Monte Carlo simulations and theoretical analysis. The process is analyzed by comparing the…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory the…
The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the…
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10,…
Active semiflexible filament collectives, ranging from motor-driven cytoskeletal filaments to slender organisms such as cyanobacteria and worm aggregates, abound in nature. Yet how activity and flexibility jointly govern their organization,…
We study the gravitational collapse of prestellar sources and the associated evolution of their chemical composition. We use the University of Grenoble Alpes Astrochemical Network (UGAN), which includes reactions involving the different…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
Nitrides, carbides and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition…
Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
Reactions occurring on the ice-covered surfaces of interstellar dust grains are considered to be among the most important sources of complex species in the interstellar medium. Despite this, molecules such as cyanamide, NH2CN, are largely…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
In the study presented here, we model the gas phase chemistry induced by plasma discharge at low temperature (150 K) in the NASA Ames COSmIC Simulation Chamber (COSmIC) using a 1-dimensional multi-fluid plasma model named CO-PRISM (COSmIC…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
For finite chemical potential effective models of QCD predict a first order phase transition. In favour for the search of such a phase transition in nature, we construct an equation of state for strange quark matter based on the MIT bag…
We introduce a coarse-grained stochastic network dynamics (CGSND) framework for modeling deformation and rupture in polymer networks. The method replaces explicit molecular dynamics (MD) or coarse-grained molecular dynamics (CGMD) with…
This paper is a numerical study of the condensation of the warm neutral medium (WNM) into cold neutral medium (CNM) structures under the effect of turbulence and thermal instability. Using low resolution simulations we explored the impact…
Conjugated polymeric g-C$_3$N$_4$ has emerged as a leading semiconductor for solar-to-chemical energy conversion due to its unique electronic band structure, robust physicochemical stability, and environmental benignity. However, defect…
The volume change and heat capacity at the ferromagnetic phase transition in CoS2 were measured at high pressures using X-rays generated by the Argonne synchrotron light source and by ac-calorimetry, respectively. The transition entropy,…