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Journal article

On the calculation of x-ray scattering signals from pairwise radial distribution functions

By Dohn, Asmus Ougaard1,2; Biasin, Elisa3,4; Haldrup, Kristoffer3,4; Nielsen, Martin Meedom3,4; Henriksen, Niels Engholm2,5; Møller, Klaus Braagaard2

From

Center for Atomic-scale Materials Design, Centers, Technical University of Denmark1

Department of Chemistry, Technical University of Denmark2

Department of Physics, Technical University of Denmark3

Neutrons and X-rays for Materials Physics, Department of Physics, Technical University of Denmark4

Physical and Biophysical Chemistry, Department of Chemistry, Technical University of Denmark5

We derive a formulation for evaluating (time-resolved) x-ray scattering signals of solvated chemical systems, based on pairwise radial distribution functions, with the aim of this formulation to accompany molecular dynamics simulations. The derivation is described in detail to eliminate any possible ambiguities, and the result includes a modification to the atom-type formulation which to our knowledge is previously unaccounted for.

The formulation is numerically implemented and validated.

Language: English
Publisher: IOP Publishing
Year: 2015
Pages: 244010
ISSN: 09534075 and 13616455
Types: Journal article
DOI: 10.1088/0953-4075/48/24/244010
ORCIDs: Dohn, Asmus Ougaard , Biasin, Elisa , Haldrup, Kristoffer , Nielsen, Martin Meedom , Henriksen, Niels Engholm and Møller, Klaus Braagaard

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