scholarly journals Numerical Analysis of Oxygen Adsorption on SnO2Surface Using Slab Geometry

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Weronika Izydorczyk
Keyword(s):  
Energy Barrier ◽  
Carrier Mobility ◽  
Oxygen Vacancies ◽  
Oxygen Adsorption ◽  
Slab Geometry ◽  
Temperature Variations ◽  
Bulk Oxygen ◽  
Poisson Boltzmann ◽  
Poisson Boltzmann Equation ◽  
Inside Layer

Oxidation of thin film SnO2layer was simulated. In particular, the evolution of depletion layer was investigated by solving Poisson-Boltzmann equation for SnO2slab geometry grains. On this basis, the surface energy barrier dependence on layer thickness (30–500 nm) was obtained. The effect of the donor mobility (oxygen vacancies in the bulk) and degree of donor ionization on electric potential inside layer with different thicknesses was discussed. Furthermore, the dependence of per-square conductance on temperature (from 400 K to 700 K) has been computed. It was assumed that the bulk oxygen vacancies (donors) are singly or doubly ionized and mobile. The temperature variations in the carrier mobility were also taken into account.

Examining sharp restart in a Monte Carlo method for the linearized Poisson–Boltzmann equation

2020 ◽  
Vol 26 (3) ◽  
pp. 223-244
Author(s):  
W. John Thrasher ◽  
Michael Mascagni
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Algorithm ◽  
Significant Bias ◽  
Poisson Boltzmann ◽  
Electrostatic Free Energy ◽  
Poisson Boltzmann Equation ◽  
The Stability ◽  
Potential Methods ◽  
The Individual

AbstractIt has been shown that when using a Monte Carlo algorithm to estimate the electrostatic free energy of a biomolecule in a solution, individual random walks can become entrapped in the geometry. We examine a proposed solution, using a sharp restart during the Walk-on-Subdomains step, in more detail. We show that the point at which this solution introduces significant bias is related to properties intrinsic to the molecule being examined. We also examine two potential methods of generating a sharp restart point and show that they both cause no significant bias in the examined molecules and increase the stability of the run times of the individual walks.

scholarly journals Monte Carlo methods for linear and non-linear Poisson-Boltzmann equation

2015 ◽  
Vol 48 ◽  
pp. 420-446 ◽  
Author(s):  
Mireille Bossy ◽  
Nicolas Champagnat ◽  
Hélène Leman ◽  
Sylvain Maire ◽  
Laurent Violeau ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Boltzmann Equation ◽  
Monte Carlo Methods ◽  
Non Linear ◽  
Poisson Boltzmann ◽  
Poisson Boltzmann Equation
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