Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.
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DOI: 10.1021/acs.jctc.7b01073
Abstract: We have performed a comparison of the experimental thermal diffuse scattering (TDS) from crystalline Aspirin (form I) to that calculated from molecular dynamics (MD) simulations based on a variety of general force fields and a… read more here.
Keywords: thermal diffuse; diffuse scattering; molecular dynamics; crystalline aspirin ... See more keywords
X-ray thermal diffuse scattering as a texture-robust temperature diagnostic for dynamically compressed solids
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Applied Physics"
DOI: 10.1063/5.0295250
Abstract: We present a model of x-ray thermal diffuse scattering (TDS) from a cubic polycrystal with an arbitrary crystallographic texture, based on the classic approach of Warren [B. E. Warren, Acta Crystallogr. 6, 803 (1953)]. We… read more here.
Keywords: diffuse scattering; thermal diffuse; texture; dynamically compressed ... See more keywords