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We study the Langevin dynamics of a heteropolymer by means of a mode-coupling approximation scheme, giving rise to a set of coupled integro-differential equations relating the response and correlation functions. The analysis shows that…
By simulating the first order globule-crystal transition of a flexible homopolymer chain, both by collision dynamics and Monte Carlo with non-kinetic moves, we show that the effective and the thermodynamic transition temperatures are…
The propulsion of active particles by self-diffusiophoresis is driven by asymmetric catalytic reactions on the particle surface that generate a mechanochemical coupling between the fluid velocity and the concentration fields of fuel and…
Our current understanding of interstellar carbon fractionation hinges on the interpretation of astrochemical kinetic models. Yet, the various reactions included carry large uncertainties in their (estimated) rate coefficients, notably those…
The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in…
Using stochastic thermodynamics, the properties of interacting linear chains subject to periodic drivings are investigated. The systems are described by Fokker-Planck-Kramers equation and exact (explicit) solutions are obtained for periodic…
We propose an efficient method to compute reaction rate constants of thermally activated processes occurring in many-body systems at finite temperature. The method consists in two steps: first, paths are sampled using a transition path…
We consider a reaction-diffusion process with retardation. The particles, immersed in traps initially, remain inactive until another particle is annihilated spontaneously with a rate $\lambda$ at a certain point $\vec x$. In that case the…
Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…
We consider an active Ising model in which spins both diffuse and align on lattice in one and two dimensions. The diffusion is biased so that plus or minus spins hop preferably to the left or to the right, which generates a flocking…
Thermal decay rate over an edge-shaped barrier at high dissipation is studied numerically through the computer modeling. Two sorts of the stochastic Langevin type equations are applied: (i) the Langevin equations for the coordinate and…
We study the transverse momentum, $p_T$, broadening of charm and beauty quarks in the early stage of high energy nuclear collisions. We aim to compare the diffusion in the evolving Glasma fields with that of a standard, Markovian-Brownian…
Resonant-exchange scattering plays a key role in many-body dynamics and transport phenomena (such as spin, charge, or excitation diffusion) at low and moderate temperatures. Recent investigations have shown that the locking of phase shifts…
We study the stochastic thermodynamics of an overdamped harmonic chain, which can be viewed equivalently as a 1D Rouse chain or as an approximate model of single file diffusion. We discuss mainly two levels of description of this system:…
In the study of Markov chain mixing times, analysis has centered on the performance from a worst-case starting state. Here, in the context of Glauber dynamics for the one-dimensional Ising model, we show how new ideas from information…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
We study the effect of confinement on diffusion limited bimolecular reactions within a lattice model where a small number of reactants diffuse amongst a much larger number of inert particles. When the number of inert particles is held…
Non-isothermal particles suspended in a fluid lead to complex interactions -- the particles respond to changes in the fluid flow, which in turn is modified by their temperature anomaly. Here, we perform a novel proof-of-concept numerical…
We investigate theoretically and experimentally the first passage-time properties of a spherical Brownian particle that is harmonically trapped at thermal equilibrium in a fluid at constant temperature. By using the overdamped version of…
The features of the emissions of light particles (LP), charged particles (CP), intermediate mass fragments (IMF) and the largest fragment (MAX) are investigated for $^{129}Xe$ as functions of temperature and 'freeze-out' density in the…