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Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Different statistical multifragmentation models have been used to study isoscaling, i.e. the factorization of the isotope ratios from two reactions, into fugacity terms of proton and neutron number, R21(N,Z)=Y2(N,Z)/Y1(N,Z)=C*exp(a*N+b*Z).…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…
Coherent effects manifested in light scattering from cold, optically dense and disordered atomic systems are reviewed from a primarily theoretical point of view. Development of the basic theoretical tools is then elaborated through several…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
Amorphous solids relax via slow molecular rearrangement induced by thermal fluctuations or applied stress. Although microscopic structural signatures predicting these structural relaxations have long been sought, a physically motivated…
Microscopic thermodynamic studies can elucidate specific molecular interactions. In this work, we report the microscopic thermodynamics in binary liquid mixtures, which elucidate the role of molecular structure in nonlinear solvent response…
Study of the characteristic properties of charged particle production in hadron-nucleus collisions at high energies, by utilising the approaches from different statistical models is performed.~Predictions from different approaches using the…
Phenomenological nonequilibrium thermodynamics describes how fluxes of conserved quantities such as matter, energy and charge flow from outer reservoirs across a system, and how they irreversibly degrade from one form to another. Stochastic…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
A rich variety of amorphous solids are found in nature and technology, including ones formed via the vulcanization of long, flexible molecules. A special class -- those featuring a wide gap between the long timescales over which constraints…
The stochastic differential and integral equations describing the system of particles weakly interacting among themselves which are absorbed and scattered by particles of a medium are considered. The time-dependent transport equation with…
A thermodynamic model based on the law of mass action is used to calculate concentrations of elementary point defects and to determine site preferences of solute atoms in ordered alloys. Combinations of lattice vacancies, antisite atoms and…