Work

Calculation of consistent neutron-weighted total structure factors from coarse-grained simulation data

Year: 2025

Type: article

Abstract: , 1861]. We validate the approximations by comparing the results against the atomistic pseudo-CG data to decouple force-field effects. We demonstrate the scientific usefulness and understanding provided by the code, by comparison of CG simulations to the experimental scattering data for archetypal soft matter systems, SDS and CTAB solutions. We were able to use the marked differences with experimental SANS data to give a detailed understanding of the appropriateness of the CG simulation methodologies used for predicting structure. This forms a first step towards new approaches in SANS data analysis, particularly in allowing refinement of models against one or more experimental data sources.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp01390a

Authors: Hima Bindu Kolli, Guadalupe Jiménez-Serratos, James Doutch, Tristan G. A. Youngs, Thomas F. Headen

Institutions: Rutherford Appleton Laboratory, ISIS Neutron and Muon Source, Sci-Tech Daresbury

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funder: Science and Technology Facilities Council

OpenAlex ID: W4412890742

FWCI: 0.437

Cites: 57

Cited by: 1

Related to: 10