相关论文: Reaction coordinates and rate constants for liquid…
The efficiency of water electrolysis in a photoelectrochemical cell is largely limited by the oxygen evolution reaction (OER) at its semiconductor photoanode. Reaction rate constants are key to investigating the slow kinetics of the…
Rare but critical events in complex systems, such as protein folding, chemical reactions, disease progression, and extreme weather or climate phenomena, are governed by complex, high-dimensional, stochastic dynamics. Identifying an optimal…
The steady-state nucleation rate and flux of composite nucleus at the saddle point is studied by extending the theory of binary nucleation. The Fokker-Planck equation that describes the nucleation flux is derived using the Master equation…
The conceptual idea of degree of rate control (DRC) approaches is to identify the "rate limiting step" in a complex reaction network by evaluating how the overall rate of product formation changes when a small change is made in one of the…
Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we develop the $\mu_1 \mu_2 VT-S$ method, based on the…
We compare predictions from two familiar models of the metastable supercooled liquid respectively constructed with thermodynamic and dynamic approach. In the so called density functional theory (DFT) the free energy $F[\rho]$ of the liquid…
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular dynamics simulations, their applicability…
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…
The charged particles produced in nucleus-nucleus collisions come from leading particles and those frozen out from the hot and dense matter created in collisions. The leading particles are conventionally supposed having Gaussian rapidity…
We estimate the nuclear saturation density and the binding energy in a nuclear liquid from precision data on the coupling of the four-quark scattering vertex in the vector channel, computed within functional QCD. We show that this coupling…
We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperatures. We use the formalism of mean first-passage times to…
Using a simple density functional theory (DFT) we determine the height of the free energy barrier for forming a droplet of the liquid phase from the metastable gas phase for a model colloidal fluid exhibiting competing interactions. The…
Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…
We address the collision of two superfluid 4 He droplets at non-zero initial relative velocities and impact parameters within the framework of liquid 4 He time-dependent density functional theory at zero temperature. In spite of the small…
The reaction-coordinate mapping is a useful technique to study complex quantum dissipative dynamics into structured environments. In essence, it aims to mimic the original problem by means of an 'augmented system', which includes a suitably…
A simplified nonlinear memory function is proposed in the ideal time-convolutionless mode-coupling theory equation to study the dynamics of glass-forming liquids. The numerical solutions are then compared with the simulation results…
The combined action of a DC bias and a microwave drive on the transport characteristic of a superconductor-quantum dot-superconductor junction is investigated. To cope with time dependent non-equilibrium effects and interactions in the…
Energy calibration of superheated droplet detector is discussed in terms of the effective recoil nucleus threshold energy and the reduced superheat. This provides a universal energy calibration curve valid for different liquids used in this…
Driven diffusive systems such as the zero-range process (ZRP) and the pair-factorized steady states (PFSS) stochastic transport process are versatile tools that lend themselves to the study of transport phenomena on a generic level. While…
We show that models for homogeneous and heterogeneous nucleation of D-dimensional droplets in a d-dimensional medium are described in mean-field by a modified Smoluchowski equation for the distribution N(s,t) of droplets masses s, with…