Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree‐Fock water‐water potential on Monte Carlo simulations of liquid water

1974 ◽  
Vol 60 (11) ◽  
pp. 4455-4465 ◽  
Author(s):  
H. Kistenmacher ◽  
H. Popkie ◽  
E. Clementi ◽  
R. O. Watts
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Water Potential ◽  
Liquid Water ◽  
Correlation Energy ◽  
Molecular Complexes ◽  
Hartree Fock

Low-linear energy transfer radiolysis of liquid water at elevated temperatures up to 350°C: Monte-Carlo simulations

2011 ◽  
Vol 508 (4-6) ◽  
pp. 224-230 ◽  
Author(s):  
S. Sanguanmith ◽  
Y. Muroya ◽  
J. Meesungnoen ◽  
M. Lin ◽  
Y. Katsumura ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Energy Transfer ◽  
Monte Carlo Simulations ◽  
Liquid Water ◽  
Linear Energy Transfer ◽  
Elevated Temperatures

scholarly journals Modeling of yield estimation for DNA strand breaks based on Monte Carlo simulations of electron track structure in liquid water

2019 ◽  
Vol 126 (12) ◽  
pp. 124701 ◽  
Author(s):  
Yusuke Matsuya ◽  
Takeshi Kai ◽  
Yuji Yoshii ◽  
Yoshie Yachi ◽  
Shingo Naijo ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Liquid Water ◽  
Dna Strand Breaks ◽  
Track Structure ◽  
Yield Estimation ◽  
Strand Breaks ◽  
Electron Track ◽  
Dna Strand

scholarly journals Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions

ChemPhysChem ◽  
2005 ◽  
Vol 6 (9) ◽  
pp. 1894-1901 ◽  
Author(s):  
Matthew J. McGrath ◽  
J. Ilja Siepmann ◽  
I-Feng W. Kuo ◽  
Christopher J. Mundy ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Liquid Water ◽  
First Principles ◽  
Ambient Conditions

Monte-Carlo calculation of the primary yields of H2O2 in the 1H+, 2H+, 4He2+, 7Li3+, and 12C6+ radiolysis of liquid water at 25 and 300°C

2002 ◽  
Vol 80 (1) ◽  
pp. 68-75 ◽  
Author(s):  
Jintana Meesungnoen ◽  
Jean-Paul Jay-Gerin ◽  
Abdelali Filali-Mouhim ◽  
Samlee Mankhetkorn
Keyword(s):  
Hydrogen Peroxide ◽  
Monte Carlo ◽  
Energy Transfer ◽  
Monte Carlo Simulations ◽  
Liquid Water ◽  
Linear Energy Transfer ◽  
Average Distance ◽  
Water Radiolysis ◽  
Model Calculations ◽  
Primary Yield

Monte-Carlo simulations are used to calculate the primary yield of hydrogen peroxide (GH2O2) of the radiolysis of pure, deaerated liquid water as a function of linear energy transfer (LET) of the incident radiation over the range ~0.3–100 keV µm–1, at 25 and 300°C. The radiations include 1H+, 2H+, 4He2+, 7Li3+, and 12C6+ ions with energies from 0.17 MeV to 3.6 GeV. At 25°C, it is found that our GH2O2 values, calculated with protons of different initial energies, show a monotonic increase as a function of LET, in agreement with the commonly assumed expectation of an increase in molecular yields with increasing LET. Our calculated H2O2 yields at 300°C increase significantly faster with LET than do their corresponding 25°C values, showing that the temperature dependence of GH2O2 at higher LET is less than for low-LET radiation. We also report our results on the temporal variations of the H2O2 yields, in the interval ~1 × 10–13 – 1 × 10–6 s, at 25 and 300°C and for the different types of radiation considered. Finally, we find that for incident ions of equal LET > 10 keV µm–1, GH2O2 decreases as the ion velocity increases, from protons (or deuterons) to carbon ions. These differences produced in GH2O2 by changing the type of radiation are explained by the greater mean energy of secondary electrons from the higher velocity ions, which penetrate to a greater average distance from the actual particle track, with a corresponding decrease in molecular yields. Our calculated GH2O2 values compare generally well with the experimental data available from the literature and are also in good accord with the predictions of deterministic diffusion-kinetic model calculations reported earlier.Key words: liquid water, radiolysis, primary yields, hydrogen peroxide (H2O2), linear energy transfer (LET), accelerated protons and heavy ions, temperature, Monte-Carlo simulations.

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