Rozwój metod eksperymentu komputerowego i ich zastosowanie w badaniach procesów fizykochemicznych inicjowanych radiacyjnie

Bartczak, W. M.

Artykuł - szczegóły

Tytuł artykułu

Rozwój metod eksperymentu komputerowego i ich zastosowanie w badaniach procesów fizykochemicznych inicjowanych radiacyjnie

Autorzy

Bartczak W. M.

Wybrane pełne teksty z tego czasopisma

http://www.ichtj.waw.pl/ptj/

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

W artykule autor przedstawił przegląd tematyki badawczej z zakresu metod eksperymentu komputerowego w zastosowaniu w badaniach procesów fizykochemicznych inicjowanych radiacyjnie.

Słowa kluczowe

badania procesów fizykochemicznych

Wydawca

Polskie Towarzystwo Nukleoniczne

Czasopismo

Postępy Techniki Jądrowej

Rocznik

1999

Tom

vol. 42, z. 3

Strony

32--44

Opis fizyczny

Bibliogr. 59 poz., fot., rys., wykr.

Twórcy

autor

Bartczak W. M.

Międzyresortowy Instytut Techniki Radiacyjnej Politechniki Lódzkiej, Łódź
Katedra Chemii Teretycznej Uniwersytetu Łodzkiego, Łodź

Bibliografia

1. Bartczak W. M., Kroh J.: Eksperyment komputerowy w badaniach fizykochemicznych. Nauka Polska, 5-6, 67 (1991).
2. Bartczak W. M., Kroh J.: Computational Radiation Chemistry. The Emergence of a New Field. Radiat. Phys. Chem., 37, 551(1991).
3. Bartczak W. M., Hilczer M., Kroh J.: A Statistical Model of the Hydrated Electron. J. Phys. Chem., 91, 3834 (1987).
4. Hilczer M., Bartczak W. M.: Statistical Model of the Solvated Electron. The Point-Dipole Approximation. J. Phys. Chem., 94, 6165(1990).
5. Bartczak W. M., Sopek M., Kroh J.: Statistical Methods of Analysis of the Preexisting Traps for Electrons in Disordered Media. Radiat. Phys. Chem., 34, 93 (1989).
6. Hilczer M., Bartczak W. M., Sopek M.: Model of Preexisting Traps for Electrons in Polar Liquids. J. Chem. Phys., 85, 6813 (1986).
7. Hilczer M., Bartczak W. M., Kroh J.: Preexisting Traps for Electrons in Polar Liquids. Statistical Distributions of Trap Energy and Structure. J. Chem. Phys., 89, 2286 (1988).
8. Sopek M., Bartczak W. M., Sawamura S., Kroh J.: Electron Localization in Molten Alkali Halides Mixtures. Molecular Dynamics Study of the Structure of LiBr/KBr Mixtures. Radiat. Phys. Chem., 36, 137 (1990).
9. Hilczer M., Bartczak W. M.: Electron Localization in Random Potential Field. Statistics of Potential in Polar Disordered Media. Radiat. Phys. Chem., 39, 85 (1992).
10. Hilczer M., Bartczak W. M.: An Application of Random Field Theory to Analysis of Electron Trapping Sites in Disordered Media. J. Phys. Chem., 97, 508 (1993).
11. Bartczak W. M.: Voronoi Polyhedron as a Geometrical Model of the Trapping Sites for an Excess Electron in Disordered Media. Rozdział w książce: Voronoi's Impact on Modern Science, ed. Engel P., Syta H., National Academy of Sciences of Ukraine, Kyiv, 1998, 186-195. ISBN 966-02-0644-5.
12. Światła D., Bartczak W. M.: Calculation of the Huang-Rhys Factor for the Electron Capture by a Neutral Impurity. Phys. Rev. B, 43, 6776 (1991).
13. Światła D., Bartczak W. M.: Computer Simulation of Excess Electron Capture in Irradiated Polar Media. Radiat. Phys. Chem., 39, 69(1992).
14. Sopek M., Bartczak W. M., Sawamura S., Kroh J.: Electron Localization in Molten Alkali Halides Mixtures. Molecular Dynamics Study ofthe Structure of LiBrKBr Mixtures. Radiat. Phys. Chem., 36 ,137 (1990).
15. Sopek M., Bartczak W. M., Kroh J.: Electron Localization in Molten Alkali Halides Mixtures. Quantum Path Integral Simulation. Radiat. Phys. Chem., 39, 91 (1992).
16. Hilczer M., Bartczak W. M., Sopek M.: An Excess Electron - Methanol Pseudopotential. J. Phys. Chem., 96, 2736 (1992).
17. Bartczak W. M., Kroh J.: Solvated Electron in Liquid Methanol. An Example of a Statistical Species in Chemistry. Ra¬diat. Phys. Chem., 45, 961 (1995).
18. Bartczak W. M., Sopek M.: Electron Localization in Liquid Methanol. Ouantum Path-lntegral Simulation. Pol. J.Chem., 72,1798(1998).
19. Wójcik M., Bartczak W. M.: Optical Absorption Spectra of Solvated Electron in Molten Alkali-Metal Halides and Their Mixtures. A Coupled Molecular Dynamics and SCF-Xa-SWMethod. J. Phys. Chem., 94, 4388 (1990).
20. Bartczak W. M.: Computer Simulation of Early Physicochemical Processes in Irradiated Media. Rozdział 5 w: Properties and Reactions of Radiation Induced Transients-Selected Topics, ed. Mayer J., Polish Scientific Publishers, Warsaw, 1999.
21. Bartczak W. M., Hummel A.: Monte Carlo Calculations of Diffusion Controlled Ion Recombination for Single and Multiple Pairs. Radiat. Phys. Chem., 27, 71 (1986).
22. Bartczak W. M., Hummel A.: Computer Simulation of Ion Recombination in Irradiated Nonpolar Liquids. J. Chem. Phys., 87, 5222 (1987).
23. Bartczak W. M., de Haas M. P., Hummel A.: Computer Simulation of the Recombination of the Ions in Tracks of High-Energy Electrons in Nonpolar Liquids. Radiat. Phys. Chem., 37, 401 (1991).
24. Bartczak W. M., Hummel A.: Computer Simulation Study of Spatial Distribution of the Ions and Electrons in Tracks of High-Energy Electrons and the Effect on the Charge Recombination. J. Phys. Chem., 97, 1253 (1993).
25. Bartczak W. M., Hummel A.: Kinetics of Charge Recombination in Tracks of High-Energy Electrons in Nonpolar Liquids, Calculated by Computer Simulation. The Survival of the Charged Species at Long Times. Radiat. Phys. Chem., 44, 335 (1994).
26. Siebbeles L. D. A., Bartczak W. M., Terrissol M., Hummel A.: Computer Simulation of the Ion Escape from High-Energy Electron Tracks in Nonpolar Liquids. J. Phys. Chem. A, 101, 1619 (1997).
27. Bartczak W. M., Hummel A.: Computer Simulation of Charge Recombination in Model Tracks of High-Energy Electrons in Nonpolar Liquids. Kinetics and Escape. Radiat. Phys. Chem., 49, 675 (1997).
28. Siebbeles L. D. A., Bartczak W. M., Terrissol M., Hummel A.: Dynamics and Recombination of Positive lons and Thermalized Electrons in High-Energy Electron Tracks Calculated by Computer Simulations. Microdosymetry. Editors: Goodhead D., O’Neill P. and Menzel H. G., The Royal Society of Chemistry, London, 1997, p. 11 ; ISBN 0-85404-737-9.
29. Bartczak W. M., Siebbeles L. D. A., Hummel A.: Recombination and Escape of Ions in High-Energy Charged Particie Tracks: Computer Simulation Compared with the Analytical Model of Jaffe. J. Phys. Chem. A, 101,8135(1997).
30. Bartczak W. M., Tachiya M., Hummel A.: Triplet Formation in the Ion Recombination in Irradiated Liquids. Radiat. Phys. Chem., 36, 195 (1990).
31. Bartczak W. M., Hummel A.: Triplet Formation in the Recombination of the Ions in Tracks of High-Energy Electrons in Nonpolar Liquids. A Computer Simulation Study. Radiat. Phys. Chem., 39, 29 (1992).
32. Bartczak W. M., Hummel A.: Formation of Singlet and Triplet Excited States on Charge Recombination in Tracks of High-Energy Electrons in Nonpolar Liquids; A Computer Simulation Study. Chem. Phys. Lett., 208, 232 (1993).
33. Wójcik M., Bartczak W. M., Kroh J.: Electron Scavenging in Irradiated Nonpolar Liquids. A Computer Simulation Study. Chem. Phys. Lett., 177,184 (1991).
34. Wójcik M., Bartczak W. M., Hummel A.: Computer Simulation of Electron Scavenging in Multipair Spurs in Dielectric Liquids. J. Chem. Phys., 97, 3688 (1992).
35. Wójcik M., Bartczak W. M.: Formation of Singlet and Triplet Excited States by Recombination of Ions in Spurs in the Presence of Scavenger. A Computer Simulation Study. Bull. Polish Acad. Sci., Chemistry, 40, 323 (1993).
36. Musolf Ł., Bartczak W. M., Wójcik M., Hummel A.: Computer Simulation of Electron Thermalization in Irradiated Nonpolar Liquids. Single-Pair vs. Multi-Pair Spurs. Radiat. Phys. Chem., 47, 83(1996).
37. Bartczak W. M., Kroh J., Stradowski C: Kinetic Model for Electron Tunnelling in Frozen Irradiated Systems. J. Chem. Phys., 66, 2737 (1977).
38. Feret B., Bartczak W. M., Kroh J.: Decay of Trapped Electrons by Tunnelling to Scavenger Molecules in the Systems with Dispersion of Energy of the Trapping Sites. A Computer Simulation Study. Radiat. Phys. Chem., 38, 149 (1991).
39. Feret B., Bartczak W. M., Kroh J.: Potential Barriers for Electron Tunnelling in Low-Temperature Aqueous Glasses (Comparison of the Computer Simulation Model with Experiments). Radiat. Phys. Chem., 38, 145 (1991).
40. Feret B., Bartczak W. M., Kroh J.: Trapped Electron Decay by the Thermally-Assisted Tunnelling to Electron Acceptors in Glassy Matrices. A Computer Simulation Study. Radiat. Phys. Chem., 38, 473 (1991).
41. Bartczak W. M., Kroh J.: Theoretical Models for Electron Conduction in Polymer Systems. I Macroscopic Calculations of DC Conductivity after Pulse Irradiation. Radiat. Phys. Chem., 40, 369 (1992).
42. Bartczak W. M., Kroh J.: Theoretical Models for Electron Conduction in Polymer Systems. II. Tunnelling Coupled with Guided Diffusion as a Mechanism of Electron Transport in the Conducting Polymer Systems. Radiat. Phys. Chem., 40, 377(1992).
43. Wójcik M.: Computer Simulation of Ion Migration in Ionic Micellar Systems. Chem. Phys. Lett., 260, 287 (1996).
44. Wolf K., Karniewicz J., Bartczak W. M.: Early Stages of Diffusion-Controlled Recombination and Aggregation of Ions in Supersaturated Ionic Solutions. A Computer Simulation Study. Bull. Polish Acad. Sci. Chemistry, 41, 199 (1993).
45. Wolf K., Karniewicz J., Bartczak W. M.: Rate Constant of the lon Recombination in Ionic Solutions. Unexpected Results of Computer Experiments. SPIE Proceedings Series, 2373, 142 (1995).
46. Wolf K., Karniewicz J., Bartczak W. M., Hummel A.: Rate Constant ofthe lon Recombination in Large Ionic Ensem-bles. A Computer Simulation Study. SPIE Proceedings Series, 3178 , 121 (1977).
47. Bartczak W. M., Wolf K., Hummel A.: Computer Simulation Studies of Recombination of Ions in Multi Ion-Pair Ensembles. I. Diffusion-Controlled Processes. Computers and Chemistry, 22,71 (1998).
48. Bartczak W. M., Hummel A.: Computer Simulation Studies of Recombination of lons in Multi lon-Pair Ensembles. Comparison of the Results for the Diffusion Processes and Processes Characterized by Long Mean Free Paths of Charged Species. J. Radioanal. Nuclear Chem., 232, 7 (1998).
49. Bartczak W. M., Hummel A.: Computer Simulation Studies of Recombination of Ions in Multi Ion-Pair Ensembles. II. Processes Characterized by Long Mean Free Paths of Charged Species. Computers and Chemistry, 22, 79 (1998).
50. Pernal K., Bartczak W. M.: Dynamics of Potential Traps for an Excess Electron in Liquid Water. Computers and Chemistry, 23 (1999), w druku.
51. Zapałowski M., Bartczak W. M.: Computer Simulations of Highly-Concentrated Aqueous Solutions of Ionic Salts. Modelling of Pre-Crystallization Phases. SPIE Proceedings Series, 3178 , 80 (1977).
52. Bartczak W. M., Zapałowski, M.: Computer Simulations of Highly - Concentrated Aqueous Solutions of Ionic Salts. Voronoi Polyhedra Analysis of the Ionic Configurations in Solutions. Rozdział w książce: Voronoi's Impact on Modern Science, ed. Engel P., Syta H., National Academy of Sciences of Ukraine, Kyiv, 1998, 195-204. ISBN N 966-02-0644-5.
53. Bartczak W. M., Zapałowski M., Wypych M.: Electron Localization in Concentrated Ionic Solutions. A Ouantum Simulation Model. Radiat. Phys. Chem. (1999), w druku.
54. Bartczak W. M., Hilczer M., Kroh J.: Trapped Electron in Frozen Ionic Solutions. A Theoretical Model. Radiat. Phys. Chem. 17,431 (1981).
55. Hilczer M., Bartczak W. M., Sopek M.: Trapped Electron in Frozen Aqueous Solutions. II. Asymmetry and Relaxation of Electron Traps. Radiat. Phys. Chem. 26, 693 (1985).
56. Romanowski S., Bartczak W. M., Sopek M., Pietrzak T.: Density Functional Calculations of the Binding Energy for a Series of the Transition-Metal Dimers and Mixed Dimers. Bull. Polish Acad. Sci. Chemistry, 44, 123 (1996).
57. Romanowski S., Pietrzak T., Bartczak W. M.: Molecular Dynamics Calculations for a Series of Transition Metals and Their Alloys. Bull. Polish Acad. Sci. Chemistry, 46, 397 (1998).
58. Romanowski S., Bartczak, W. M., Pietrzak T.: Density Functional Study of the Hydrogen Adsorption on Selected Transition Metals and Their Alloys. Bull. Polish Acad. Sci. Chemistry, 47, 143 (1999).
59. Romanowski S., Bartczak W. M., Wesołkowski R.: Density Functional Calculations of the Hydrogen Adsorption on Noble and Transition Metal Alloys. An Application to Catalysis. Langmuir Journal, (1999), w druku.

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BPS1-0005-0015