ESS-ILL user meeting - topical session on atomic-scale simulations in neutron scattering

Session

Soft matter (incl. biology)

21 Jan 2021, 13:00

4. Enhancing refinement with quantum mechanics in neutron protein crystallography

Octav Caldararu (LU)

21/01/2021, 13:00

14. New on-line DFT approach to analyse neutron diffraction crystallography and SANS data

Luigi Genovese (CEA-Grenoble), Viviana Cristiglio (Institut Laue-Langevin)

21/01/2021, 13:25

In the recent years, software packages implementing the Density Functional Theory (DFT) formalism have made considerable advances. In particular, the advent of modern supercomputing techniques made possible routine quantum-mechanical simulations of systems that were difficult to treat only few years ago. This opens up possibilities of new interdisciplinary collaborations that can benefit from...

29. Diffusive-like motions in a solvent free myoglobin-polymer hybrid revealed by neutron scattering and MD simulations.

Yann Fichou (Institut de chimie et biologie des membranes et nano-objets (CBMN))

21/01/2021, 13:50

The interaction between proteins and hydration water stabilizes protein structure and promotes functional dynamics, with hydration water enabling protein flexibility. However, some engineered solvent-free protein-polymer hybrids have been shown to preserve protein structure, function and dynamics [1,2]. Here we have studied the dynamics of myoglobin conjugated with a polymer surfactant corona....

25. LiquidLib: An MPI/OpenMP Parallelized Toolbox for Analyzing Molecular Dynamics Simulations with Applications to Neutron Scattering Experiments

Yanqin Zhai (University of Illinois at Urbana-Champaign)

21/01/2021, 14:15

Neutron scattering represents a collection of powerful techniques useful for studying the microscopic sturcture and dynamics of materials at the atomic level. However, the interpretation of experimental data is not straightforward and usually requires the incorperation of computer simulations. LiquidLib (http://z-laboratory.github.io/LiquidLib/) is a post-processing package for analyzing the...

8. Using molecular modeling and neutron scattering experiments to investigate PNIPAM microgels

Letizia Tavagnacco (CNR-ISC and Department of Physics, Sapienza University of Rome)

21/01/2021, 14:40

Poly(N-isopropylacrylamide), commonly known as PNIPAM, is a synthetic polymer mostly exploited for its thermo-responsive nature, but it is also of interest because of its affinity with proteins in terms of energy landscape and amphiphilic chemical composition. Depending on the specific synthesis protocol, different molecular architecture can be originated, such as linear chains or microgels,...

23. From ionic surfactants to Nafion through convolutional neural networks

Dr Stefano Mossa (CEA Grenoble)

The performances of polymer electrolyte membrane fuel cells (PEMFC) strongly depend on the complex processes that occur in the membrane, which is often constituted by an elusive soft material, the ionomer Nafion. Elucidating the details of the multi-scale (from nanometers to microns) morphology of this ionomer is therefore crucial but also extremely difficult: it involves both advanced...