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An exact analytical solution of the statistical multifragmentation model is found in thermodynamic limit. The system of nuclear fragments exhibits a 1-st order liquid-gas phase transition. The peculiar thermodynamic properties of the model…
A theory for chemical reaction dynamics in condensed phase systems based on the generalized Langevin formalism of Grote and Hynes is presented. A microscopic approach to calculate the dynamic friction is developed within the framework of a…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
Coupled nonlinear system of reaction-diffusion equations describing multi-component (species) interactions with heterogeneous coefficients is considered. Finite volume method based approximation for the space is used to construct…
Reaction systems are a computational model inspired by the bio-chemical reactions that happen inside biological cells. They have been and currently are studied for their many nice theoretical properties. They are also a useful modeling tool…
Computational fluid dynamics (CFD) is a specialised branch of fluid mechanics that utilises numerical methods and algorithms to solve and analyze fluid-flow problems. One promising avenue to enhance CFD is the use of quantum computing,…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
We consider a strongly nonlinear PDE system describing solid-solid phase transitions in shape memory alloys. The system accounts for the evolution of an order parameter (related to different symmetries of the crystal lattice in the phase…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
A mesoscopic multi-particle collision model for fluid dynamics is generalized to incorporate the chemical reactions among species that may diffuse at different rates. This generalization provides a means to simulate reaction-diffusion…
In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Within the framework of continuum mechanics, the full description Of joint motion of elastic bodies and compressible viscous fluids with taking into account thermal effects is given by the system consisting of the mass, momentum, and energy…
The existing literature on stochastic simulation of chemical reaction networks has a tendency to move as quickly as possible to the abstract formulation of the stochastic dynamics in terms of probabilities based on the concept of the…
Q-conditional symmetries (nonclassical symmetries) for the general class of two-component reaction-diffusion systems with non-constant diffusivities are studied. Using the recently introduced notion of Q-conditional symmetries of the first…
In this paper we describe a computational model for the simulation of fluid-structure interaction problems based on a fictitious domain approach. We summarize the results presented over the last years when our research evolved from the…
A method for classifying $n$-species reaction-diffusion models, admitting shock solutions is presented. The most general one-dimensional two-species reaction-diffusion model with nearest neighbor interactions admitting uniform product…
Chemical reaction networks (CRNs) provide a convenient language for modelling a broad variety of biological systems. These models are commonly studied with respect to the time series they generate in deterministic or stochastic simulations.…
Every mathematical model describing physical phenomena is an approximation to model reality, hence has its limitations. Depending on characteristic values of the variables in the model, different aspects of the model and, e.g.,…