Related papers: Tautomeric equilibrium in condensed phases
Current advances in ultrafast electron microscopy make it possible to combine optical pumping of a nanostructure and electron beam probing with sub{\aa}ngstrom and femtosecond spatiotemporal resolution. We present a theory predicting that…
The description of electron-electron interactions in transport problems is both analytically and numerically difficult. Here we show that a much simpler description of electron transport in the presence of interactions can be achieved in…
We study the spatial patterns formed by interacting populations or reacting chemicals under the influence of chaotic flows. In particular, we have considered a three-component model of plankton dynamics advected by a meandering jet. We…
In this work, we study the dynamics of complex systems with time-dependent transition rates, focusing on $p$-adic analysis in modeling such systems. Starting from the master equation that governs the stochastic dynamics of a system with a…
We study the effects of nucleon substructure on bulk observables in proton-lead collisions at the LHC using Bayesian methodology. Substructure is added to the TRENTO parametric initial condition model using Gaussian nucleons with a variable…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
We investigate transient clustering dynamics in nonlocal aggregation-diffusion systems from an energetic perspective. Starting from a stochastic interacting particle system, we study the associated macroscopic McKean-Vlasov equation on the…
The interaction of supercritical turbulent flows with granular sediment beds is challenging to study both experimentally and numerically; this challenging task has hampered the advances in understanding antidunes, the most characteristic…
Lattice Boltzmann simulations have been very successful in simulating liquid-gas and other multi-phase fluid systems. However, the underlying second order analysis of the equation of motion has long been known to be insufficient to…
Hydrodynamics is applied to describe the dynamics of relativistic heavy-ion collisions. The focus of the present study is the influence of a possible (phase) transition to the quark-gluon plasma in the nuclear matter equation of state on…
Tautomers are ubiquitous throughout chemistry, and typically considered inseparable in solution. Yet (bio)chemical activity is highly tautomer specific, with common examples being the amino and nucleic acids. While tautomers exist in an…
Three-dimensional (3D) high-speed compressible flow is a typical nonlinear, nonequilibrium, and multiscale complex flow. Traditional fluid mechanics models, based on the quasi-continuum assumption and near-equilibrium approximation, are…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static pair correlations depend on temperature, particle concentration, and composition.…
In molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time resolution to atomic-scale spatial sensitivity. In this…
Transient stability is crucial to the reliable operation of power systems. Existing theories rely on the simplified electromechanical models, substituting the detailed electromagnetic dynamics of inductor and capacitor with their impedance…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
We develop a Gromacs implementation of Dimer Metadynamics[JCTC 13, 425 (2017)] for enhanced sampling through artificial delocalization effects. This implementation is based entirely on a Plumed collective variable developed for this…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…