Monte Carlo simulation of physicochemical processes of liquid water radiolysis

1997 ◽  
Vol 36 (2) ◽  
pp. 105-116 ◽  
Author(s):  
H. Tomita ◽  
M. Kai ◽  
T. Kusama ◽  
A. Ito
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Water Radiolysis ◽  
Physicochemical Processes

Radiolysis of liquid water: An attempt to reconcile Monte-Carlo calculations with new experimental hydrated electron yield data at early times

2002 ◽  
Vol 80 (10) ◽  
pp. 1367-1374 ◽  
Author(s):  
Yusa Muroya ◽  
Jintana Meesungnoen ◽  
Jean-Paul Jay-Gerin ◽  
Abdelali Filali-Mouhim ◽  
Thomas Goulet ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Liquid Water ◽  
Hydrated Electron ◽  
Time Dependent ◽  
Water Radiolysis ◽  
Deterministic Models ◽  
Yield Data ◽  
Simulation Code ◽  
Time Zero ◽  
Electron Yield

A re-examination of our Monte-Carlo modeling of the radiolysis of liquid water by low linear-energy-transfer (LET ~ 0.3 keV µm–1) radiation is undertaken herein in an attempt to reconcile the results of our simulation code with recently revised experimental hydrated electron (e–aq) yield data at early times. The thermalization distance of subexcitation electrons, the recombination cross section of the electrons with their water parent cations prior to thermalization, and the branching ratios of the different competing mechanisms in the dissociative decay of vibrationally excited states of water molecules were taken as adjustable parameters in our simulations. Using a global-fit procedure, we have been unable to find a set of values for those parameters to simultaneously reproduce (i) the revised e–aq yield of 4.0 ± 0.2 molecules per 100 eV at "time zero" (that is, a reduction of ~20% over the hitherto accepted value of 4.8 molecules per 100 eV), (ii) the newly measured e–aq decay kinetic profile from 100 ps to 10 ns, and (iii) the time-dependent yields of the other radiolytic species H•, •OH, H2, and H2O2 (up to ~1 µs). The lowest possible limiting "time-zero" yield of e–aq that we could in fact obtain, while ensuring an acceptable agreement between all computed and experimental yields, was ~4.4 to 4.5 molecules per 100 eV. Under these conditions, the mean values of the electron thermalization distance and of the geminate electron–cation recombination probability, averaged over the subexcitation electron "entry spectrum," are found to be equal to ~139 Å and ~18%, respectively. These values are to be compared with those obtained in our previous simulations of liquid water radiolysis, namely ~88 Å and ~5.5%, respectively. Our average electron thermalization distance is also to be compared with the typical size (~64–80 Å) of the initial hydrated electron distributions estimated in current deterministic models of "spur" chemistry. Finally, our average probability for geminate electron–cation recombination agrees well with an estimated value of ~15% recently reported in the literature. In conclusion, this work shows that an adaptation of our calculations to a lower hydrated electron yield at early times is possible, but also suggests that the topic is not closed. Further measurements of the e–aq yields at very short times are needed. Key words: liquid water, radiolysis, electron–cation geminate recombination, electron thermalization distance, hydrated electron (e–aq), e–aq decay kinetics, time-dependent molecular and radical yields, Monte-Carlo simulations.

An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

2001 ◽  
Vol 335 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Willian R. Rocha ◽  
Kaline Coutinho ◽  
Wagner B. de Almeida ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Quantum Mechanical

Track structure modeling in liquid water: A review of the Geant4-DNA very low energy extension of the Geant4 Monte Carlo simulation toolkit

2015 ◽  
Vol 31 (8) ◽  
pp. 861-874 ◽  
Author(s):  
M.A. Bernal ◽  
M.C. Bordage ◽  
J.M.C. Brown ◽  
M. Davídková ◽  
E. Delage ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Low Energy ◽  
Structure Modeling ◽  
Track Structure ◽  
Geant4 Monte Carlo Simulation

Reverse Monte Carlo simulation of liquid water

1994 ◽  
Vol 221 (1-2) ◽  
pp. 183-187 ◽  
Author(s):  
P. Jedlovszky ◽  
I. Bakó ◽  
G. Pálinkás
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Reverse Monte Carlo ◽  
Reverse Monte Carlo Simulation

Monte Carlo Simulation of Liquid Water and an Evaluation of Thermodynamic Properties

1991 ◽  
Vol 6 (4-6) ◽  
pp. 275-289 ◽  
Author(s):  
Kazuhiko Honda ◽  
Kazuo Kitaura ◽  
Kichisuke Nishimoto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Liquid Water

Monte Carlo Simulation on Energy Deposition of Low-Energy Electrons in Liquid Water

2004 ◽  
Vol 22 (1) ◽  
pp. 91-94 ◽  
Author(s):  
Tan Zhen-Yu ◽  
Xia Yue-Yuan ◽  
Zhao Ming-Wen ◽  
Liu Xiang-Dong ◽  
Huang Bo-Da ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Energy Deposition ◽  
Low Energy ◽  
Low Energy Electrons
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