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Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

(2014) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16(32). p.17196-17205
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Abstract
As the chemical structures of radiation damaged molecules may vary greatly from their undamaged counterparts, investigation and description of radiation damaged structures is commonly biased by the researcher. Radical formation from ionizing radiation in crystalline α-L-rhamnose monohydrate has been investigated using a new method where the selection of radical structures is unbiased by the researcher. The method is based on using ab initio molecular dynamics (MD) studies to investigate how ionization damage can form, change and move. Diversity in the radical production is gained by using different points on the potential energy surface of the intact crystal as starting points for the ionizations and letting the initial velocities of the nuclei after ionization be generated randomly. 160 ab initio MD runs produced 12 unique radical structures for investigation. Out of these, 7 of the potential products have never previously been discussed, and 3 products are found to match with radicals previously observed by electron magnetic resonance experiments
Keywords
D-FRUCTOSE, SOLID-STATE, RADIATION-CHEMISTRY, GAMMA-RADIOLYSIS, DFT ANALYSIS, SINGLE-CRYSTALS, MOLECULAR-DYNAMICS, DENSITY-FUNCTIONAL CALCULATIONS, DOMINANT STABLE RADICALS, SPACE GAUSSIAN PSEUDOPOTENTIALS

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Citation

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MLA
Aalbergsjo, Siv G, Ewald Pauwels, Andy Van Yperen-De Deyne, et al. “Automated Generation of Radical Species in Crystalline Carbohydrate Using Ab Initio MD Simulations.” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.32 (2014): 17196–17205. Print.
APA
Aalbergsjo, S. G., Pauwels, E., Van Yperen-De Deyne, A., Van Speybroeck, V., & Sagstuen, E. (2014). Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(32), 17196–17205.
Chicago author-date
Aalbergsjo, Siv G, Ewald Pauwels, Andy Van Yperen-De Deyne, Veronique Van Speybroeck, and Einar Sagstuen. 2014. “Automated Generation of Radical Species in Crystalline Carbohydrate Using Ab Initio MD Simulations.” Physical Chemistry Chemical Physics 16 (32): 17196–17205.
Chicago author-date (all authors)
Aalbergsjo, Siv G, Ewald Pauwels, Andy Van Yperen-De Deyne, Veronique Van Speybroeck, and Einar Sagstuen. 2014. “Automated Generation of Radical Species in Crystalline Carbohydrate Using Ab Initio MD Simulations.” Physical Chemistry Chemical Physics 16 (32): 17196–17205.
Vancouver
1.
Aalbergsjo SG, Pauwels E, Van Yperen-De Deyne A, Van Speybroeck V, Sagstuen E. Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2014;16(32):17196–205.
IEEE
[1]
S. G. Aalbergsjo, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, and E. Sagstuen, “Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 16, no. 32, pp. 17196–17205, 2014.
@article{5712424,
  abstract     = {As the chemical structures of radiation damaged molecules may vary greatly from their undamaged counterparts, investigation and description of radiation damaged structures is commonly biased by the researcher. Radical formation from ionizing radiation in crystalline α-L-rhamnose monohydrate has been investigated using a new method where the selection of radical structures is unbiased by the researcher. The method is based on using ab initio molecular dynamics (MD) studies to investigate how ionization damage can form, change and move. Diversity in the radical production is gained by using different points on the potential energy surface of the intact crystal as starting points for the ionizations and letting the initial velocities of the nuclei after ionization be generated randomly. 160 ab initio MD runs produced 12 unique radical structures for investigation. Out of these, 7 of the potential products have never previously been discussed, and 3 products are found to match with radicals previously observed by electron magnetic resonance experiments},
  author       = {Aalbergsjo, Siv G and Pauwels, Ewald and Van Yperen-De Deyne, Andy and Van Speybroeck, Veronique and Sagstuen, Einar},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  keywords     = {D-FRUCTOSE,SOLID-STATE,RADIATION-CHEMISTRY,GAMMA-RADIOLYSIS,DFT ANALYSIS,SINGLE-CRYSTALS,MOLECULAR-DYNAMICS,DENSITY-FUNCTIONAL CALCULATIONS,DOMINANT STABLE RADICALS,SPACE GAUSSIAN PSEUDOPOTENTIALS},
  language     = {eng},
  number       = {32},
  pages        = {17196--17205},
  title        = {Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations},
  url          = {http://dx.doi.org/10.1039/c4cp02179g},
  volume       = {16},
  year         = {2014},
}

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