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A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
The rate of a chemical reaction can often be determined by the properties of a rank-1 saddle and the associated transition state separating reactants and products. We have found evidence that such rates can be controlled and even enhanced…
We introduce an off-lattice model with continuous particle distances and pair-potential interactions which allows for the efficient simulation of strained heteroepitaxial growth by means of kinetic Monte Carlo (KMC) simulations. We discuss…
A kinetic Monte Carlo approach is applied to studying shape instability of nanowires that results in their breaking up into chains of nanoparticles. Our approach can be used to explore dynamical features of the process that correspond to…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
This article is a continuation of the past three papers, arXiv:1711.04976 (2017), arXiv:1809.04291 (2018), and arXiv:2006.09673v2 (2020), in which configurations of the molecules around a vacancy in solid CO2 with the Pa3 structure (phase…
Recent years have seen a growing interest in the thermodynamic cost of dissipative structures formed by active particles. Given the strong finite-size effects of such systems, it is essential to develop efficient numerical approaches that…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
We determine the critical layer thickness for the appearance of misfit dislocations as a function of the misfit between the lattice constants of the substrate and the adsorbate from Kinetic Monte Carlo (KMC) simulations of heteroepitaxial…
Kinetic misalignment, one of the most compelling scenarios for the non-thermal generation of axion dark matter, is generally accompanied by axion fragmentation, a process in which the energy of the axion condensate is transferred to its…
In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We…
We present a hydro-geomechanical model for subsurface methane hydrate systems. Our model considers kinetic hydrate phase change and non-isothermal, multi-phase, multi-component flow in elastically deforming soils. The model accounts for the…
Cellular scale decision making is modulated by the dynamics of signalling molecules and their diffusive trajectories from a source to small absorbing sites on the cellular surface. Diffusive capture problems are computationally challenging…
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…
We have successfully grown sizable single crystals of La_2Cu_{1-z}(Zn,Mg)_zO_4 with up to nearly half of the magnetic Cu sites replaced by non-magnetic Zn and Mg. Neutron scattering, SQUID magnetometry, and complementary quantum Monte Carlo…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
We study the effect of Coulomb interaction between charge carriers on the properties of graphene monolayer, assuming that the strength of the interaction is controlled by the dielectric permittivity of the substrate on which the graphene…
Complex organic molecules (COMs) have been widely observed in molecular clouds and protostellar environments. One of the formation mechanisms of COMs is radical reactions on the icy grain surface driven by UV irradiation. While many…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
Measuring the full distribution of individual particles is of fundamental importance to characterize many-body quantum systems through correlation functions at any order. Here we demonstrate the possibility to reconstruct the momentum-space…