Related papers: Escaping free-energy minima
We introduce a new analytical method for studying the open quantum systems problem of a discrete system weakly coupled to an environment of harmonic oscillators. Our approach is based on a phase space representation of the density matrix…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In…
Physics and economics are two disciplines that share the common challenge of linking microscopic and macroscopic behaviors. However, while physics is based on collective dynamics, economics is based on individual choices. This conceptual…
This article is devoted to the study of certain models for phase transitions involving nonlocal energies. A first part is concerned with to the asymptotic analysis of a system of fractional elliptic equations of Allen-Cahn type as a…
Within the statistical multifragmentation model we study modifications of the surface and symmetry energy of primary fragments in the freeze-out volume. The ALADIN experimental data on multifragmentation obtained in reactions induced by…
A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…
Deformable self-propelled particles provide us with one of the most important nonlinear dissipative systems, which are related, for example, to the motion of microorganisms. It is emphasized that this is a subject of localized objects in…
This paper is concerned with collective variables, or reaction coordinates, that map a discrete-in-time Markov process $X_n$ in $\mathbb{R}^d$ to a (much) smaller dimension $k \ll d$. We define the effective dynamics under a given…
We study the Langevin dynamics of diffusive particles with regular pairwise interactions under mean-field scaling. By approximating empirical distributions with conditional distributions, we establish coercive and contractive properties for…
We propose a protocol to simulate the evolution of a non-Markovian open quantum system by considering a collisional process with a many-body system, which plays the role of an environment. As a result of our protocol the environment spatial…
Metadynamics is a powerful computational tool to obtain the free energy landscape of complex systems. The Monte Carlo algorithm has proven useful to calculate thermodynamic quantities associated with simplified models of proteins, and thus…
Time-lapse microscopy imaging provides direct access to the dynamics of soft and living systems. At mesoscopic scales, such microscopy experiments reveal intrinsic fluctuations, which may have both thermal and non-equilibrium origins. These…
Recently, we have derived an effective Cahn-Hilliard equation for the phase separation dynamics of active Brownian particles by performing a weakly non-linear analysis of the effective hydrodynamic equations for density and polarization…
Dissipative phenomena manifest in multiple mechanical systems. In this dissertation, different geometric frameworks for modelling non-conservative dynamics are considered. The objective is to generalize several results from conservative…
We use computer simulations to test a simple idea for mapping between long-time self diffusivities obtained from molecular and Brownian dynamics. The strategy we explore is motivated by the behavior of fluids comprising particles that…
This paper promotes the differential method as a new fruitful strategy for estimating a ground-state energy of a many-body system. The case of an arbitrary number of attractive Coulombian particles is specifically studied and we make some…
We present a new multiphase-field theory for describing pattern formation in multi-domain and/or multi-component systems. The construction of the free energy functional and the dynamic equations is based on criteria that ensure mathematical…
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…
A rich variety of non-equilibrium dynamical phenomena and processes unambiguously calls for the development of general numerical techniques to probe and estimate a complex interplay between spatial and temporal degrees of freedom in…