TY - JOUR
T1 - Incorporation of chemical reactions into UV photochemical ablation of coarse-grained material
AU - Yingling, Yaroslava G.
AU - Garrison, Barbara J.
N1 - Funding Information:
This work was supported by the National Science Foundation through the Information Technology Research Program and the US Air Force Office of Scientific Research through the Multi-University Research Initiative. The computer support was provided by the Academic Services and Emerging Technologies group at Penn State University.
PY - 2007/5/30
Y1 - 2007/5/30
N2 - A coarse-grained representation of material can significantly speed up molecular dynamics simulations. The difficulty arises when the simulations need to include chemical reactions. We have developed a methodology for including the effects of chemical reactions in coarse-grained molecular dynamics simulations, namely the Coarse-Grained Chemical Reactions Model (CGCRM). The model adopts physically and experimentally based parameters of a specific material, such as photochemical passways, the probabilities, and the exothermicities of chemical reactions. We have applied this approach to elucidate the effects of photochemical reactions on laser ablation of organic and polymeric materials. We find that the model provides a plausible description of the essential processes.
AB - A coarse-grained representation of material can significantly speed up molecular dynamics simulations. The difficulty arises when the simulations need to include chemical reactions. We have developed a methodology for including the effects of chemical reactions in coarse-grained molecular dynamics simulations, namely the Coarse-Grained Chemical Reactions Model (CGCRM). The model adopts physically and experimentally based parameters of a specific material, such as photochemical passways, the probabilities, and the exothermicities of chemical reactions. We have applied this approach to elucidate the effects of photochemical reactions on laser ablation of organic and polymeric materials. We find that the model provides a plausible description of the essential processes.
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U2 - 10.1016/j.apsusc.2007.01.100
DO - 10.1016/j.apsusc.2007.01.100
M3 - Article
AN - SCOPUS:34247587644
SN - 0169-4332
VL - 253
SP - 6377
EP - 6381
JO - Applied Surface Science
JF - Applied Surface Science
IS - 15
ER -