Molecular-dynamics modeling of hydrogen-bond vibrational modes correlated with annealing

A. Shabaev; C. A. Roberts; M. R. Papantonakis; R. A. McGill; C. A. Kendziora; R. Furstenberg; Y. Kim; S. G. Lambrakos

doi:10.1117/12.2618991

27 May 2022 Molecular-dynamics modeling of hydrogen-bond vibrational modes correlated with annealing

A. Shabaev, C. A. Roberts, M. R. Papantonakis, R. A. McGill, C. A. Kendziora, R. Furstenberg, Y. Kim, S. G. Lambrakos

Proceedings Volume 12107, Infrared Technology and Applications XLVIII; 1210725 (2022) https://doi.org/10.1117/12.2618991
Event: SPIE Defense + Commercial Sensing, 2022, Orlando, Florida, United States

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Abstract

Hydrogen-bonding plays an important role in interactions of molecular structures, and is associated with distinct features in vibrational spectra of molecular systems. Interpretation of these features is essential for monitoring and control of structural changes and kinetic processes in large ensembles of molecular structures. Computational experiments based on molecular dynamics provide interpretation of vibrational-spectrum features. This report extends previously reported simulations concerning nerve-agent-sorbent binding for examination of spectral features correlated with annealing

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A. Shabaev, C. A. Roberts, M. R. Papantonakis, R. A. McGill, C. A. Kendziora, R. Furstenberg, Y. Kim, and S. G. Lambrakos "Molecular-dynamics modeling of hydrogen-bond vibrational modes correlated with annealing", Proc. SPIE 12107, Infrared Technology and Applications XLVIII, 1210725 (27 May 2022); https://doi.org/10.1117/12.2618991

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