Diffusion-controlled reactions modeling in Geant4-DNA

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389005%3A_____%2F14%3A00433589" target="_blank" >RIV/61389005:_____/14:00433589 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jcp.2014.06.011" target="_blank" >http://dx.doi.org/10.1016/j.jcp.2014.06.011</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jcp.2014.06.011" target="_blank" >10.1016/j.jcp.2014.06.011</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Diffusion-controlled reactions modeling in Geant4-DNA

Popis výsledku v původním jazyce

This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (I) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k-d tree data structure for quickly locating, for a given molecule, its closest reactants. The performance advantage is presented in terms of complexity, and the accuracy of the new algorithm isdemonstrated by simulating radiation chemistry in the context of the Geant4-DNA project. Application The time-dependent radiolytic yields of the main chemical species formed after irradiation are computed for incident protons at differen

Název v anglickém jazyce

Diffusion-controlled reactions modeling in Geant4-DNA

Popis výsledku anglicky

This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (I) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k-d tree data structure for quickly locating, for a given molecule, its closest reactants. The performance advantage is presented in terms of complexity, and the accuracy of the new algorithm isdemonstrated by simulating radiation chemistry in the context of the Geant4-DNA project. Application The time-dependent radiolytic yields of the main chemical species formed after irradiation are computed for incident protons at differen

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Computational Physics

ISSN

0021-9991

e-ISSN

—

Svazek periodika

274

Číslo periodika v rámci svazku

OCT

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

42

Strana od-do

841-882

Kód UT WoS článku

000340335800044

EID výsledku v databázi Scopus

—