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We extend quantum kinetic theory to deal with a strongly Bose-condensed atomic vapor in a trap. The method assumes that the majority of the vapor is not condensed, and acts as a bath of heat and atoms for the condensate. The condensate is…
This study reports a general scenario for the out-of-equilibrium features of collapsing polymeric architectures. We use molecular dynamics simulations to characterize the coarsening kinetics, in bad solvent, for several macromolecular…
This paper presents a theoretical analysis of the closure kinetics of a polymer with hydrodynamic interactions. This analysis, which takes into account the non-Markovian dynamics of the end-to-end vector and relies on the preaveraging of…
The standard two-step model of homogeneous-catalyzed reactions had been theoretically analyzed at various levels of approximations from time to time. The primary aim was to check the validity of the quasi-steady-state approximation, and…
This paper considers master equations for Markovian kinetic schemes that possess the detailed balance property. Chemical kinetics, as a prime example, often yields large-scale, highly stiff equations. Based on chemical intuitions, Sumiya et…
A kinetic chemotaxis model with attractive interaction by quasistationary chemical signalling is considered. The special choice of the turning operator, with velocity jumps biased towards the chemical concentration gradient, permits closed…
We investigate the crystallization of a single, flexible homopolymer chain using transition path sampling (TPS). The chain consists of N identical spherical monomers evolved according to Langevin dynamics. While neighboring monomers are…
We extend state-to-state chemistry to a realm where besides vibrational, rotational and hyperfine quantum states magnetic quantum numbers are also resolved. For this, we make use of the Zeeman effect which energetically splits levels of…
We propose a scheme for data-driven parameterization of unresolved dimensions of dynamical systems based on the mathematical framework of quantum mechanics and Koopman operator theory. Given a system in which some components of the state…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…
Diffusion preserves the positivity of concentrations, therefore, multicomponent diffusion should be nonlinear if there exist non-diagonal terms. The vast variety of nonlinear multicomponent diffusion equations should be ordered and special…
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…
The mass-based Maxwell-Stefan approach to one-phase multicomponent reactive mixtures is mathematically analyzed. It is shown that the resulting quasilinear, strongly coupled reaction-diffusion system is locally well-posed in an…
We show that a reversible pumping mechanism operating between two states of a kinetic network can give rise to Poisson transitions between these two states. An external observer, for whom the pumping mechanism is not accessible, will…
Biomolecular condensates formed through the phase separation of proteins and nucleic acids are widely observed, offering a fundamental means of organizing intracellular materials in a membrane-less fashion. Traditionally, these condensates…
We study the conformational properties of complex polymer macromolecules, consisting in general of $n$ subsequently connected chains (blocks) of different lengths and distinct chemical structure. Depending on the solvent conditions, the…
In this article, we propose a finite volume discretization of a one dimensional nonlinear reaction kinetic model proposed in [Neumann, Schmeiser, Kint. Rel. Mod. 2016], which describes a 2-species recombination-generation process.…
Using the Gaussian Ansatz for the monomer-monomer correlation functions we derive a set of the self-consistent equations for determination of the conformational state in the bead-and-spring copolymer model. The latter is based on the…
Motivated by techniques developed in recent progress on lower bounds for sublinear time algorithms (Behnezhad, Roghani and Rubinstein, STOC 2023, FOCS 2023, and STOC 2024) we introduce and study a new class of randomized algorithmic…
Markov chain Monte Carlo algorithms are invaluable tools for exploring stationary properties of physical systems, especially in situations where direct sampling is unfeasible. Common implementations of Monte Carlo algorithms employ…