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Reverse-engineering method for XPCS studies of non-equilibrium dynamics

X-ray photon correlation spectroscopy (XPCS) is a powerful tool in the investigation of dynamics covering a broad time and length scale. It has been widely used to probe dynamics for systems in both equilibrium and non-equilibrium states; in particular, for systems undergoing a phase transition wher...

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Autores principales: Ragulskaya, Anastasia, Starostin, Vladimir, Begam, Nafisa, Girelli, Anita, Rahmann, Hendrik, Reiser, Mario, Westermeier, Fabian, Sprung, Michael, Zhang, Fajun, Gutt, Christian, Schreiber, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9252156/
https://www.ncbi.nlm.nih.gov/pubmed/35844477
http://dx.doi.org/10.1107/S2052252522004560
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author Ragulskaya, Anastasia
Starostin, Vladimir
Begam, Nafisa
Girelli, Anita
Rahmann, Hendrik
Reiser, Mario
Westermeier, Fabian
Sprung, Michael
Zhang, Fajun
Gutt, Christian
Schreiber, Frank
author_facet Ragulskaya, Anastasia
Starostin, Vladimir
Begam, Nafisa
Girelli, Anita
Rahmann, Hendrik
Reiser, Mario
Westermeier, Fabian
Sprung, Michael
Zhang, Fajun
Gutt, Christian
Schreiber, Frank
author_sort Ragulskaya, Anastasia
collection PubMed
description X-ray photon correlation spectroscopy (XPCS) is a powerful tool in the investigation of dynamics covering a broad time and length scale. It has been widely used to probe dynamics for systems in both equilibrium and non-equilibrium states; in particular, for systems undergoing a phase transition where the structural growth kinetics and the microscopic dynamics are strongly intertwined. The resulting time-dependent dynamic behavior can be described using the two-time correlation function (TTC), which, however, often contains more interesting features than the component along the diagonal, and cannot be easily interpreted via the classical simulation methods. Here, a reverse engineering (RE) approach is proposed based on particle-based heuristic simulations. This approach is applied to an XPCS measurement on a protein solution undergoing a liquid–liquid phase separation. It is demonstrated that the rich features of experimental TTCs can be well connected with the key control parameters including size distribution, concentration, viscosity and mobility of domains. The dynamic information obtained from this RE analysis goes beyond the existing theory. The RE approach established in this work is applicable for other processes such as film growth, coarsening or evolving systems.
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spelling pubmed-92521562022-07-14 Reverse-engineering method for XPCS studies of non-equilibrium dynamics Ragulskaya, Anastasia Starostin, Vladimir Begam, Nafisa Girelli, Anita Rahmann, Hendrik Reiser, Mario Westermeier, Fabian Sprung, Michael Zhang, Fajun Gutt, Christian Schreiber, Frank IUCrJ Research Papers X-ray photon correlation spectroscopy (XPCS) is a powerful tool in the investigation of dynamics covering a broad time and length scale. It has been widely used to probe dynamics for systems in both equilibrium and non-equilibrium states; in particular, for systems undergoing a phase transition where the structural growth kinetics and the microscopic dynamics are strongly intertwined. The resulting time-dependent dynamic behavior can be described using the two-time correlation function (TTC), which, however, often contains more interesting features than the component along the diagonal, and cannot be easily interpreted via the classical simulation methods. Here, a reverse engineering (RE) approach is proposed based on particle-based heuristic simulations. This approach is applied to an XPCS measurement on a protein solution undergoing a liquid–liquid phase separation. It is demonstrated that the rich features of experimental TTCs can be well connected with the key control parameters including size distribution, concentration, viscosity and mobility of domains. The dynamic information obtained from this RE analysis goes beyond the existing theory. The RE approach established in this work is applicable for other processes such as film growth, coarsening or evolving systems. International Union of Crystallography 2022-05-28 /pmc/articles/PMC9252156/ /pubmed/35844477 http://dx.doi.org/10.1107/S2052252522004560 Text en © Anastasia Ragulskaya et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Ragulskaya, Anastasia
Starostin, Vladimir
Begam, Nafisa
Girelli, Anita
Rahmann, Hendrik
Reiser, Mario
Westermeier, Fabian
Sprung, Michael
Zhang, Fajun
Gutt, Christian
Schreiber, Frank
Reverse-engineering method for XPCS studies of non-equilibrium dynamics
title Reverse-engineering method for XPCS studies of non-equilibrium dynamics
title_full Reverse-engineering method for XPCS studies of non-equilibrium dynamics
title_fullStr Reverse-engineering method for XPCS studies of non-equilibrium dynamics
title_full_unstemmed Reverse-engineering method for XPCS studies of non-equilibrium dynamics
title_short Reverse-engineering method for XPCS studies of non-equilibrium dynamics
title_sort reverse-engineering method for xpcs studies of non-equilibrium dynamics
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9252156/
https://www.ncbi.nlm.nih.gov/pubmed/35844477
http://dx.doi.org/10.1107/S2052252522004560
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