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The adhesion of two-dimensional (2D) materials to other surfaces is so far believed to be a solid-solid mechanical contact. Here, we conduct both atomistic simulations and theoretical modeling to show that there exists a reversible…
Dynamic properties of chemical reactions and appropriate relationships for open chemical equilibrium are discussed in approach of the chemical dynamics. New way to calculate composition of chemical systems in open equilibrium, based on the…
We propose a variational formulation for the nonequilibrium thermodynamics of discrete open systems, i.e., discrete systems which can exchange mass and heat with the exterior. Our approach is based on a general variational formulation for…
Stochastic resetting, the procedure of stopping and re-initializing random processes, has recently emerged as a powerful tool for accelerating processes ranging from queuing systems to molecular simulations. However, its usefulness is…
The analytic structure of holographic correlation functions at finite temperature contains information about curvature singularities of black holes in AdS. We compute the Operator Product Expansion (OPE) coefficients of the holographic…
The article presents new model of equilibrium in open chemical systems suggesting a linear dependence of the reaction shift from equilibrium in presence of the external thermodynamic force. Basic equation of this model contains traditional…
We describe a novel adaptive ray tracing scheme to solve the equation of radiative transfer around point sources in hydrodynamical simulations. The angular resolution adapts to the local hydrodynamical resolution and hence is of use for…
The replica exchange molecular dynamics (REMD) approach is applied to four oligomeric peptide systems. At physiologically relevant temperature values REMD samples conformation space and aggregation transitions more efficiently than constant…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
We investigate the dynamics of plasma-based acceleration processes with collisionless particle dynamics and non negligible thermal effects. We aim at assessing the applicability of fluid-like models, obtained by suitable closure assumptions…
Humans use semantic concepts such as spatial relations between objects to describe scenes and communicate tasks such as "Put the tea to the right of the cup" or "Move the plate between the fork and the spoon." Just as children, assistive…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
Multiresolution provides a fundamental tool based on the wavelet theory to build adaptive numerical schemes for Partial Differential Equations and time-adaptive meshes, allowing for error control. We have introduced this strategy before to…
Kinetic Rate Equation (kRE) modeling is widely used to simulate defect and impurity evolution in solids over experimentally relevant time and length scales. However, conventional kRE formulations include only random-position sink strengths,…
Classical systems placed in contact with a thermal bath will inevitably equilibrate to a thermal state at the bath temperature. The same is not generally true for open quantum systems, which place additional conditions on the structure of…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
We propose a data-driven, closure model for Reynolds-averaged Navier-Stokes (RANS) simulations that incorporates aleatoric, model uncertainty. The proposed closure consists of two parts. A parametric one, which utilizes previously proposed,…
The general scheme for the treatment of relaxation processes and temporal autocorrelations of dynamical variables for many particle systems is presented in framework of the recurrence relations approach. The time autocorrelation functions…
The programmable metasurface is regarded as one of the most promising transformative technologies for next-generation wireless system applications. Due to the lack of effective perception ability of the external electromagnetic environment,…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…