相关论文: Simple approximate analytical solution for non-iso…

We consider the Dirichlet-Neumann iteration for partitioned simulation of thermal fluid-structure interaction, also called conjugate heat transfer. We analyze its convergence rate for two coupled fully discretized 1D linear heat equations…

We derive a model for the non-isothermal reaction-diffusion equation. Combining ideas from non-equilibrium thermodynamics with the energetic variational approach we obtain a general system modeling the evolution of a non-isothermal chemical…

A simple model to fit experimental data of adsorption of gases and vapours on microporous adsorbents (type I isotherms) is proposed. The main assumption is that the adsorbate phase can be divided into identical and non-interacting effective…

This paper proposes a novel reaction-diffusion system approximation tailored for singular diffusion problems, typified by the fast diffusion equation. While such approximation methods have been successfully applied to degenerate parabolic…

We implement a computer-assisted approach that, under appropriate conditions, allows the bifurcation analysis of the coarse dynamic behavior of microscopic simulators without requiring the explicit derivation of closed macroscopic equations…

We describe and experimentally implement a single-ion local thermometry technique with absolute sensitivity adaptable to all laser-cooled atomic ion species. The technique is based on the velocity-dependent spectral shape of a quasi-dark…

A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method in [A. Warmflash, P. Bhimalapuram, and A.…

We analyze the standard model of enzyme-catalyzed reactions at various substrate-enzyme ratios to identify the regions of validity of the quasi-steady-state approximation. Certain prevalent conditions are checked and compared against the…

The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in…

We compare two distincts models of evaporative cooling of a magnetically guided atomic beam: a continuous one, consisting in approximating the atomic distribution function by a truncated equilibrium distribution, and a discrete-step one, in…

Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…

We present an approach for rapid conformational analysis of semi-flexible liquid crystals. We use a simple graphical user interface (GUI) tool that leverages rules-based methods for efficient generation of bend-angle distributions, offering…

We present explicit analytic, twice-differentiable expressions for the temperature-dependent anisotropic step line tension and step stiffness for the two principal surfaces of face-centered-cubic crystals, the square {001} and the hexagonal…

We present in a detailed manner the scaling theory of irreversible aggregation characterized by the set of reaction rates $K(k,l)=1/k+1/l$, as well as a minor generalisation thereof. In this case, it is possible to evaluate the scaling…

We study the numerical approximation of the stochastic heat equation with a distributional reaction term. Under a condition on the Besov regularity of the reaction term, it was proven recently that a strong solution exists and is unique in…

We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…

The kinetic isotope effect (KIE) is essential in various chemical applications from reaction mechanism studies to tritium removal from water. Traditional KIE evaluation relies on experimental measurements or computational approaches like…

We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…

In this work, we present a variational and quantitative phase-field model for non-isothermal sintering processes. The model is derived via an extended non-diagonal phase-field model. The model evolution equations have naturally…

We consider a semi-discrete finite element approximation for a system consisting of the evolution of a planar curve evolving by forced curve shortening flow inside a given bounded domain $\Omega \subset \mathbb{R}^2$, such that the curve…