相关论文: Tautomeric equilibrium in condensed phases
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
Simulating transition dynamics between metastable states is a fundamental challenge in dynamical systems and stochastic processes with wide real-world applications in understanding protein folding, chemical reactions and neural activities.…
The purpose of this paper is to explore the dynamical behaviour of hot accretion flow with thermal conduction. The importance of thermal conduction on hot accretion flow is confirmed by observations of the hot gas that surrounds Sgr A$^*$…
The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M.…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Quarkonium production in high-energy heavy-ion collisions remains a key probe of the quark-gluon plasma formed in these reactions, but the development of a fully integrated nonperturbative approach remains a challenge. Toward this end, we…
Computing equilibrium concentrations of molecular complexes is generally analytically intractable and requires numerical approaches. In this work we focus on the polymer-monomer level, where indivisible molecules (monomers) combine to form…
We analyze the attosecond electron dynamics in hydrogen molecular ion driven by an external intense laser field using ab-initio numerical simulations of the corresponding time-dependent Schr{\"{o}}dinger equation and Bohmian trajectories.…
The relativistic dynamic equations are derived for a superfluid-superconducting mixture coupled to the electromagnetic field. For definiteness, and bearing in mind possible applications of our results to neutron stars, it is assumed that…
The equilibrium states of one-dimensional proton conductors in the systems with hydrogen bonds are investigated. Our extended hard-core boson lattice model includes short-range interactions between hydrogen ions, their transfer along the…
In this work, we provide a detailed theoretical analysis, supported by numerical tests, of the reliability of the adaptive resolution simulation (AdResS) technique in sampling the Grand Canonical ensemble. We demonstrate that the correct…
Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…
Motivated by recent experiments, the isotropic-nematic phase transition in chromonic liquid crystals is studied. As temperature decreases, nematic nuclei nucleate, grow, and coalesce, giving rise to tactoid microstructures in an isotropic…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
We investigate the effects of nonequilibrium dynamics in small colliding systems by comparing a nonequilibrium transport approach, the Parton-Hadron-String-Dynamics (PHSD), with a (2+1)D viscous hydrodynamic model, VISHNew. Focusing on p+Pb…
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet suppressed in kosmotropic NaCl solutions.…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…