Parallel simulation of ion recombination in nonpolar liquids

High-Performance Computing and Networking - Lecture Notes in Computer Science ◽

10.1007/bfb0031594 ◽

1997 ◽

pp. 213-222 ◽

Cited By ~ 1

Author(s):

Frank J. Seinstra ◽

Henri E. Bal ◽

Hans J. W. Spoelder

Keyword(s):

Parallel Simulation ◽

Nonpolar Liquids ◽

Ion Recombination

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Parallel simulation of ion recombination in nonpolar liquids

Future Generation Computer Systems ◽

10.1016/s0167-739x(97)00028-9 ◽

1998 ◽

Vol 13 (4-5) ◽

pp. 261-268 ◽

Cited By ~ 1

Author(s):

Frank J. Seinstra ◽

Henri E. Bal ◽

Hans J.W. Spoelder

Keyword(s):

Parallel Simulation ◽

Nonpolar Liquids ◽

Ion Recombination

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Computer simulation of ion recombination in irradiated nonpolar liquids

The Journal of Chemical Physics ◽

10.1063/1.453690 ◽

1987 ◽

Vol 87 (9) ◽

pp. 5222-5228 ◽

Cited By ~ 60

Author(s):

Witold M. Bartczak ◽

Andries Hummel

Keyword(s):

Computer Simulation ◽

Nonpolar Liquids ◽

Ion Recombination

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Geminate-ion kinetics with competing ion fragmentation in nonpolar liquids with halocarbons

Canadian Journal of Physics ◽

10.1139/p90-129 ◽

1990 ◽

Vol 68 (9) ◽

pp. 918-924 ◽

Cited By ~ 1

Author(s):

Rolf E. Bühler

Keyword(s):

Low Temperatures ◽

Pulse Radiolysis ◽

Room Temperature ◽

Ion Concentration ◽

Geminate Recombination ◽

Rate Law ◽

Ion Fragmentation ◽

Nonpolar Liquids ◽

Ion Recombination ◽

Semi Empirical

The semi-empirical rate law for geminate-ion recombination by van den Ende, Warman, and Hummel, which predicts a linear dependence of the ion concentration with t−0.6, is modified to include simultaneous ion fragmentation. The theory is applied to the kinetics, as observed by pulse radiolysis of liquid methylcyclohexane (MCH) solutions of N2O, CHCl3, or tert-butylchloride (t-BuCl) at low temperatures. In MCH saturated with N2O (−130 °C), the solvent cation (MCH+, λmax = 550 nm) moves about 400 times faster than prediced by diffusion. With the known conductivity data at room temperature, an activation energy of about 2.7 kJ/mol can be derived. The solvent cation MCH+ does not appear to fragment. With t-BuCl added to MCH (−134 °C), MCH+ (λmax = 550 nm) and t-BuCl− (λmax = 450 nm) are observed simultaneously. The initial kinetics corresponds to the parent ion (MCH+) recombination with t-BuCl−. Then the MCH+ fragmentation with k1(−134 °C) = 3 × 105 s−1 is observed, followed by the geminate recombination of some fragment cation with t-BuCl−. The fragment cation recombines 300 times slower than the parent cation. With CHCl3 added to MCH (−130 °C), the MCH+ absorption is hidden within the [Formula: see text] band (λmax = 470 nm); however, the fragmentation is detected from kinetic analysis to occur in about 2 × 106 s−1. The modified t−0.6 rate law appears to be a very useful tool to study simultaneous ion recombination and ion fragmentation.

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