scholarly journals An efficient kinetic Monte Carlo to study analyte capture by a nanopore: transients, boundary conditions and time-dependent fields

2021 ◽  
Author(s):  
Le Qiao ◽  
Maxime Ignacio ◽  
Gary W. Slater
Keyword(s):  
Monte Carlo ◽  
Boundary Conditions ◽  
Kinetic Monte Carlo ◽  
Field Method ◽  
Time Dependent ◽  
Pulsed Field

We introduce an efficient KMC algorithm to simulate voltage-driven translocation, as well as a new pulsed-field method to selectively translocate molecules.

Stability and Shrinkage by Diffusion in Hollow Nanotubes

2007 ◽  
Vol 266 ◽  
pp. 39-47 ◽  
Author(s):  
Alexander V. Evteev ◽  
Elena V. Levchenko ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Monte Carlo Simulation ◽  
Exact Solution ◽  
Monte Carlo ◽  
Steady State ◽  
Kinetic Equation ◽  
Boundary Conditions ◽  
Linear Approximation ◽  
Kinetic Monte Carlo ◽  
Quasi Steady State ◽  
Vacancy Mechanism

The shrinkage via the vacancy mechanism of a mono–atomic nanotube is described. Using Gibbs–Thomson boundary conditions an exact solution is obtained of the kinetic equation in quasi steady–state at the linear approximation. A collapse time as a function of the size of a nanotube is determined. Kinetic Monte Carlo simulation is used to test the analytical analysis.

Tracer Diffusion and Ordering in FCC Structures - Stochastic Kinetic Mean-Field Method vs. Kinetic Monte Carlo

2018 ◽  
Vol 383 ◽  
pp. 59-65 ◽  
Author(s):  
Volodymyr Bezpalchuk ◽  
Rafal Abdank-Kozubski ◽  
Mykola Pasichnyy ◽  
Andriy Gusak
Keyword(s):  
Activation Energy ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Mean Field ◽  
Field Method ◽  
Activation Energies ◽  
Tracer Diffusion ◽  
Atomistic Modelling ◽  
Fcc Alloys ◽  
Diffusion Activation

Recently developed method of atomistic modelling (SKMF) is applied to order-disorder transitions in FCC alloys and to tracer diffusion in the ordered L12 structure. Results correlate with Kinetic Mote-Carlo modelling. Difference of diffusion activation energies of two species is found. Activation energy of ordering is close to one of minority component diffusion.

scholarly journals TOWARDS ZERO-VARIANCE SCHEMES FOR KINETIC MONTE-CARLO SIMULATIONS

2021 ◽  
Vol 247 ◽  
pp. 04010
Author(s):  
Davide Mancusi ◽  
Andrea Zoia
Keyword(s):  
Monte Carlo ◽  
Variance Reduction ◽  
Nuclear Reactor ◽  
Kinetic Monte Carlo ◽  
Reactor Core ◽  
Transport Problem ◽  
Time Dependent ◽  
Reactor Kinetics ◽  
Reduction Techniques ◽  
Dependent Transport

The solution of the time-dependent transport problem for neutrons and precursors in a nuclear reactor is hard to treat in a naive Monte-Carlo framework because of the largely different time scales associated to the prompt-fission chains and to the decay of precursors. The increasing computer power and the development of variance-reduction techniques specific for reactor kinetics have recently unlocked the possibility to calculate reference solutions to the time-dependent transport problem. However, the application of time-dependent Monte Carlo to large systems (i.e., a full reactor core) is still stifled by the enormous computational requirements. In this paper, we formulate the construction of an optimal Monte-Carlo strategy (in the sense that it results in a zero-variance estimator) for a specific observable in time-dependent transport, in analogy with the existing schemes for stationary problems. As far as we are aware, zero-variance Monte-Carlo schemes for neutron-precursor kinetics have never been proposed before. We verify our construction with numerical calculations for a benchmark transport problem.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals Blow-up analyses in nonlocal reaction diffusion equations with time-dependent coefficients under Neumann boundary conditions

2020 ◽  
Vol 18 (1) ◽  
pp. 1552-1564
Author(s):  
Huimin Tian ◽  
Lingling Zhang
Keyword(s):  
Boundary Conditions ◽  
Blow Up ◽  
Sufficient Conditions ◽  
Neumann Boundary ◽  
Reaction Diffusion ◽  
Neumann Boundary Conditions ◽  
Reaction Diffusion Equations ◽  
Time Dependent ◽  
Diffusion Equations ◽  
Nonlocal Reaction

Abstract In this paper, the blow-up analyses in nonlocal reaction diffusion equations with time-dependent coefficients are investigated under Neumann boundary conditions. By constructing some suitable auxiliary functions and using differential inequality techniques, we show some sufficient conditions to ensure that the solution u ( x , t ) u(x,t) blows up at a finite time under appropriate measure sense. Furthermore, an upper and a lower bound on blow-up time are derived under some appropriate assumptions. At last, two examples are presented to illustrate the application of our main results.

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