相关论文: Kinetic equations for thermal degradation of polym…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
We examine the thermally-induced fracture of an unstrained polymer chain of discrete segments coupled by an anharmonic potential by means of Molecular Dynamics simulation with a Langevin thermostat. Cases of both under- and over-damped…
Motivated by a recent work on the metabolism of carbohydrates in bacteria, we study the kinetics and thermodynamics of two classic models for reversible polymerization, one preserving the total polymer concentration and the other one not.…
We present a general formalism able to derive the kinetic equations of polymer dynamics. It is based on the application of nonequilibrium thermodynamics to analyze the irreversible processes taking place in the conformational space of the…
We report on the numerical implementation of thin film equations that describe the capillary-driven evolution of viscous films, in two-dimensional configurations. After recalling the general forms and features of these equations, we focus…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
A generalized kinetic model equation which takes into account the frequency depence of the thermal conductivity is used to analyze the problem of sound propagation in dilute polyatomic gases. By comparing the theoretical results with some…
An algorithm is proposed for finding numerical solutions of a kinetic equation that describes an infinite system of point articles placed in $\mathbb{R}^d (d \geq 1)$. The particles perform random jumps with pair wise repulsion, in the…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
The kinetics of dissolution of an amorphous solid is studied using a simple model of a glass that captures with reasonable accuracy the dynamic heterogeneities associated with the relaxation of an amorphous material at low temperatures. The…
We study the dynamics of a polymer when it is quenched from a $\theta$ solvent into a good or bad solvent by means of a Langevin equation. The variation of the radius of gyration is studied as a function of time. For the first stage of…
The development of a coherent conceptual basis for the treatment of non-linear microscopic phenomena, such as, hydrodynamic interaction, finite extensibility, excluded volume and internal viscosity, in molecular theories of dilute polymer…
A convenient form of kinetic equation is derived for pair annihilation of heavy stable particles relevant to the dark matter problem in cosmology. The kinetic equation thus derived extends the on-shell Boltzmann equation in a most…
A closed set of equations for the evolution of linear perturbations of homogeneous, isotropic cosmological models can be obtained in various ways. The simplest approach is to assume a macroscopic equation of state, e.g.\ that of a perfect…
Recently, a systematic experiment measuring critical anomaly of viscosity of polymer solutions has been reported by H. Tanaka and his co-workers (Phys.Rev.E, 65, 021802, (2002)). According to their experiments, the dynamic critical exponent…
Abstract polymer models are systems of weighted objects, called polymers, equipped with an incompatibility relation. An important quantity associated with such models is the partition function, which is the weighted sum over all sets of…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…
The behavior of dynamical system interacting with non-equilibrium medium is investigated. Formally exact kinetic equations are derived for the statistical operator of the dynamical system and the macroscopic parameters of the medium. In the…