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Accurate modeling of ion-molecule reaction networks is essential for understanding the chemical evolution of planetary ionospheres, particularly for giant planets where proton-transfer chains drive atmospheric composition. However,…
Information processing abilities of active matter are studied in the reservoir computing (RC) paradigm to infer the future state of a chaotic signal. We uncover an exceptional regime of agent dynamics that has been overlooked previously. It…
The article is devoted to the issues of using discrete simulation models for modeling some basic technological processes. In the scientific work, models in the form of multi-agent systems have been investigated, which allow us to consider a…
While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes produce behavior…
Active materials are capable of converting free energy into mechanical work to produce autonomous motion, and exhibit striking collective dynamics that biology relies on for essential functions. Controlling those dynamics and transport in…
We study a continuum model of dislocation transport in order to investigate the formation of heterogeneous dislocation patterns. We propose a physical mechanism which relates the formation of heterogeneous patterns to the dynamics of a…
Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under hypoxic conditions. Yet identifying candidates with the…
The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case of a complex chemical reaction (involving, for instance, many…
The formation of energetically favourable and metastable mineral phases within the Fe-H2O system controls the long-term mobility of iron complexes as well as other aqueous phase constituents in natural aquifers, soils and other…
Following the paradigm set by attraction-repulsion-alignment schemes, a myriad of individual based models have been proposed to calculate the evolution of abstract agents. While the emergent features of many agent systems have been…
Thermomigration is the driving force for hydrogen transport due to a temperature gradient. It can compete with hydrogen transport induced by stress gradients. While stress-driven hydrogen migration is well established, thermomigration…
The transport of particles through channels holds immense significance in physics, chemistry, and biological sciences. For instance, the motion of solutes through biological channels is facilitated by specialized proteins that create…
Classical approaches like process algebras or labelled transition systems deal with static composition to model non-trivial concurrent or distributed systems; this is not sufficient for systems with dynamic architecture and with variable…
We develop a new framework for the modelling of charged fluid dynamics in general relativity. The model, which builds on a recently developed variational multi-fluid model for dissipative fluids, accounts for relevant effects like the…
Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion…
We review several facets of the hydrodynamic description of the relativistic heavy ion collisions, starting from the historical motivation to the present understandings of the observed collective aspects of experimental data, especially…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
We define a subclass of Chemical Reaction Networks called Post-Translational Modification systems. Important biological examples of such systems include MAPK cascades and two-component systems which are well-studied experimentally as well…
The thermodynamic and kinetic anomalies of supercooled liquids are analyzed from the perspective of energy landscapes. A mean field model, a generalized random energy model of liquids is developed, which exhibits a dynamical transition of…
The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…