Adsorption kinetics of diatomic molecules

2014 ◽  
Vol 16 (17) ◽  
pp. 8070-8077 ◽  
Author(s):  
Jared T. Burde ◽  
M. Mercedes Calbi
Keyword(s):  
Monte Carlo ◽  
Adsorption Kinetics ◽  
Diatomic Molecules ◽  
Kinetic Monte Carlo ◽  
Solid Surfaces ◽  
Monte Carlo Algorithm ◽  
Adsorption Dynamics ◽  
Kinetics Of

The adsorption dynamics of diatomic molecules on solid surfaces is examined by using a Kinetic Monte Carlo algorithm.

Theory of Dissociative Adsorption Kinetics of Homonuclear Diatomic Molecules on Solid Surfaces

2002 ◽  
Vol 106 (45) ◽  
pp. 11784-11794 ◽  
Author(s):  
Ernst D. German ◽  
Irena Efremenko ◽  
Alexander M. Kuznetsov ◽  
Moshe Sheintuch
Keyword(s):  
Adsorption Kinetics ◽  
Diatomic Molecules ◽  
Dissociative Adsorption ◽  
Solid Surfaces ◽  
Homonuclear Diatomic Molecules ◽  
Kinetics Of

Vacancy-Mediated Diffusion and Diffusion-Controlled Processes in Ordered Binary Intermetallics by Kinetic Monte Carlo Simulations

2021 ◽  
Vol 29 ◽  
pp. 95-115
Author(s):  
Rafal Kozubski ◽  
Graeme E. Murch ◽  
Irina V. Belova
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Simulation Studies ◽  
Self Diffusion ◽  
Monte Carlo Techniques ◽  
Diffusion Controlled ◽  
Kinetic Monte Carlo Simulations ◽  
Kinetic Effects ◽  
Kinetics Of ◽  
And Diffusion

We review the results of our Monte Carlo simulation studies carried out within the past two decades in the area of atomic-migration-controlled phenomena in intermetallic compounds. The review aims at showing the high potential of Monte Carlo methods in modelling both the equilibrium states of the systems and the kinetics of the running processes. We focus on three particular problems: (i) the atomistic origin of the complexity of the ‘order-order’ relaxations in γ’-Ni3Al; (ii) surface-induced ordering phenomena in γ-FePt and (iii) ‘order—order’ kinetics and self-diffusion in the ‘triple-defect’ β-NiAl. The latter investigation demonstrated how diverse Monte Carlo techniques may be used to model the phenomena where equilibrium thermodynamics interplays and competes with kinetic effects.

scholarly journals Kinetic Monte Carlo simulation of the growth of CdSe nanocrystals

2021 ◽  
Vol 134 (1) ◽  
pp. 7-23
Author(s):  
S.M. Asadov ◽  
Keyword(s):  
Monte Carlo ◽  
Rate Constants ◽  
Reaction Rate ◽  
Kinetic Monte Carlo ◽  
Cdse Nanocrystals ◽  
Modified Model ◽  
Early Maturation ◽  
Reaction Rate Constants ◽  
Colloidal Crystallization ◽  
Kinetics Of

This article is devoted to modeling the kinetics of colloidal crystallization of cadmium selenide (CdSe) nanoparticles (NPs). The kinetic equation is modified, considering the contributions of the reaction rate constants of individual stages. It includes the reaction rate constants, thermodynamic and calculated parameters, and physical properties. There is used modified kinetic model based on the crystallization equation. There are considered the contributions of adsorption, desorption, and migration of nucleated particles at different times. Modified model assumes that, upon crystallization of NPs CdSe, monomer units depend on the frequency of attachment and detachment transitions of the monomer–CdSe complex. In this case, the transformation of the precursor into a monomer, the formation of an effective monomer and nucleation pass into the growth stage of (NC CdSe) nanocrystals with a seeded mass. In the process, the resulting nanocluster will continue to grow due to early maturation, aging, and subsequent growth into larger NC CdSe. The Kinetic Monte Carlo method (KMC) is used to approximate the model of the nucleation–growth of NC considering different contributions to the reaction rate constants. The modified model with the use of KMC allows to describe the dependences of the kinetic rate constants on the average radius of nanoparticles as a function of time, concentration, and distribution of NC CdSe at a given time. There are described conditions for the formation of NPs CdSe with an evolutionary distribution function of NC CdSe in size space. The results of modeling the kinetics of colloidal crystallization of CdSe can be used to control nucleation rate and growth of NPs CdSe, as well as similar systems in the formation of high-quality NC.

Kinetics of palladium particles on LiNbO3: an origin of the polarization-dependent catalysis

2012 ◽  
Vol 1397 ◽  
Author(s):  
Seungchul Kim ◽  
Michael Rutenberg Schoenberg ◽  
Andrew M. Rappe
Keyword(s):  
Monte Carlo ◽  
Catalytic Activity ◽  
Kinetic Monte Carlo ◽  
Polarization Direction ◽  
Atomic Structures ◽  
Negative Surface ◽  
Kinetic Monte Carlo Simulations ◽  
Pd Clusters ◽  
Palladium Particles ◽  
Kinetics Of

ABSTRACTUsing ab-initio calculations and kinetic Monte Carlo simulations, we demonstrate that the deposition geometries of palladium are strongly dependent on the polarization direction of the LiNbO3 substrate. Different stoichiometries and atomic structures of the positively and the negatively polarized substrates cause substantially different bonding configurations of palladium and energy barriers for the movement of Pd clusters. Our simulations predict that palladium atoms form bulky clusters on the positive surface, while they are deposited in a dispersed or planar manner on the negative surface at moderate temperature. We suggest that Inoue and coworkers’ observation [J. Phys. Chem.88, 1148 (1984)] that the catalytic activity of palladium depends on polarization direction of LiNbO3 substrate is, at least in part, due to differences in the geometric structures of palladium and the LiNbO3 surface.

A Lattice Model for the Adsorption Kinetics of Proteins on Solid Surfaces

1994 ◽  
Vol 98 (18) ◽  
pp. 4906-4912 ◽  
Author(s):  
S. M. Ricci ◽  
J. Talbot ◽  
P. Schaaf ◽  
B. Senger ◽  
J. C. Voegel
Keyword(s):  
Adsorption Kinetics ◽  
Lattice Model ◽  
Solid Surfaces ◽  
Kinetics Of

Kinetics of Precipitation: Comparison between Monte Carlo Simulations, Cluster Dynamics and the Classical Laws

2005 ◽  
Vol 237-240 ◽  
pp. 671-676 ◽  
Author(s):  
Philippe Maugis ◽  
Frédéric Soisson ◽  
Ludovic Lae
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Diffusion Mechanism ◽  
Interface Energy ◽  
Atomic Scale ◽  
Atomistic Simulations ◽  
Model Based ◽  
Kinetics Of Precipitation ◽  
Kinetics Of ◽  
Nucleation Growth

We test the main approximations of the classical laws for nucleation, growth and coarsening by comparison with atomistic simulations of the kinetics of precipitation. We investigate the kinetics of phase separation in dilute A-B solid solutions by precipitation of B atoms in the Arich matrix. Classically, the kinetics is represented by the time evolution of the total number of particles and their mean radius. In this work, the kinetics is predicted by three types of models: (a) an Atomic-scale Kinetic Monte Carlo (AKMC) model based on a vacancy diffusion mechanism, (b) a Cluster Dynamics model, and (c) the MultiPreci model, based on the coupling of the classical laws of nucleation, growth and coarsening. Cluster Dynamics and the Multipreci model have been parameterized such that the thermodynamic and kinetic parameters (solubility, diffusion coefficient, interface energy) be identical to that of the AKMC. Under these conditions we find that the classical laws are in good agreement with the atomistic simulations as long as the thermodynamics of the solid solution remains strictly regular. As expected, Cluster Dynamics compares better with the atomistic simulations, especially if a precise description of the energetics of the smallest clusters is applied.

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