相关论文: Reaction coordinates and rate constants for liquid…

Reservoir computing (RC) is an emerging recurrent neural network architecture that has attracted growing attention for its low training cost and modest hardware requirements. Memristor-based circuits are particularly promising for RC, as…

We perform a global sensitivity analysis of the binding energy and the charge radius of the nucleus $^{16}$O to identify the most influential low-energy constants in the next-to-next-to-leading order chiral Hamiltonian with two- and…

We present a unified formalism for describing chemical reaction rates of trapped, ultracold molecules. This formalism reduces the scattering to its essential features, namely, a propagation of the reactant molecules through a gauntlet of…

The theory of vapor bubbles nucleation in single-component liquids developed in [J. Phys. Chem. B 116, 9445 (2012)] for the case of high viscosity (the (V,/rho,T)- theory) is extended to the case of arbitrary viscosity. For this purpose,…

We investigate the connection between local structure and dynamical heterogeneity in supercooled liquids. Through the study of four different models we show that the correlation between a particle's mobility and the degree of local order in…

We used molecular dynamics simulations and the path sampling technique known as forward flux sampling to study homogeneous nucleation of NaCl crystals from supersaturated aqueous solutions at 298 K and 1 bar. Nucleation rates were obtained…

We test here the first stage of a route of modifications to be applied to the public GADGET2 code for dynamically identifying accretion centers during the collision process of two adjacent and identical gas cores. Each colliding core has a…

The interactions between diffusing molecules and membrane-bound receptors drive numerous cellular processes. In this work, we develop a spatial model of molecular interactions with membrane receptors by homogenizing the cell membrane and…

We provide a field-theoretical description of thermal nucleation in a one-dimensional ferromagnetic superfluid, a quantum-gas analogue of false-vacuum decay. The rate at which ground-state domains nucleate follows an Arrhenius law, with an…

Turbulent mixing and entrainment at the boundary of a cloud is studied by means of direct numerical simulations that couple the Eulerian description of the turbulent velocity and water vapor fields with a Lagrangian ensemble of cloud water…

We investigate the transport properties of particles driven by colored noise in a flashing ratchet potential, focusing on both non-interacting and single-file interacting regimes. The model incorporates memory effects via a non-Markovian…

A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…

Diffusion-based Molecular Communication (MC) is inherently challenged by severe inter-symbol interference (ISI). This is significantly amplified in mobile scenarios, where the channel impulse response (CIR) becomes time-varying and…

The effect of turbulence on the heterogeneous (solid-fluid) reactions of solid particles is studied numerically with Direct Numerical Simulations (DNS). A simplified reaction system is used, where the solid-fluid reaction is represented by…

Induction time, a measure of how long one will wait for nucleation to occur, is an important parameter in quantifying nucleation kinetics and its underlying mechanisms. Due to the stochastic nature of nucleation, efficient methods for…

Reservoir computing(RC) is a brain-inspired computing framework that employs a transient dynamical system whose reaction to an input signal is transformed to a target output. One of the central problems in RC is to find a reliable reservoir…

A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…

The role of metastable liquid phases in vapor-crystal nucleation is studied using Density Functional Theory(DFT). The model gives a semi-quantitatively accurate description of both the vapor-liquid-solid phase diagram for both simple fluids…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…