Two time scales for self and collective diffusion near the critical point in a simple patchy model for proteins with floating bonds
(2018) In Soft Matter 14(39). p.80068016 Abstract
Using dynamic Monte Carlo and Brownian dynamics, we investigate a floating bond model in which particles can bind through mobile bonds. The maximum number of bonds (here fixed to 4) can be tuned by appropriately choosing the repulsive, nonadditive interactions among bonds and particles. We compute the static and dynamic structure factor (intermediate scattering function) in the vicinity of the gasliquid critical point. The static structure exhibits a weak tetrahedral network character. The intermediate scattering function shows a temporal decay deviating from a single exponential, which can be described by a double exponential decay where the two time scales differ approximately by one order of magnitude. This time scale separation is... (More)
Using dynamic Monte Carlo and Brownian dynamics, we investigate a floating bond model in which particles can bind through mobile bonds. The maximum number of bonds (here fixed to 4) can be tuned by appropriately choosing the repulsive, nonadditive interactions among bonds and particles. We compute the static and dynamic structure factor (intermediate scattering function) in the vicinity of the gasliquid critical point. The static structure exhibits a weak tetrahedral network character. The intermediate scattering function shows a temporal decay deviating from a single exponential, which can be described by a double exponential decay where the two time scales differ approximately by one order of magnitude. This time scale separation is robust over a range of wave numbers. The analysis of clusters in real space indicates the formation of noncompact clusters and shows a considerable stretch in the instantaneous size distribution when approaching the critical point. The average time evolution of the largest subcluster of given initial clusters with 10 or more particles also shows a double exponential decay. The observation of two time scales in the intermediate scattering function at low packing fractions is consistent with similar findings in globular protein solutions with trivalent metal ions that act as bonds between proteins.
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 author
 Bleibel, J. ; Habiger, M. ; Lütje, M. ; Hirschmann, F. ; RoosenRunge, F. ^{LU} ; Seydel, T. ; Zhang, F. ; Schreiber, F. and Oettel, M.
 organization
 publishing date
 2018
 type
 Contribution to journal
 publication status
 published
 subject
 in
 Soft Matter
 volume
 14
 issue
 39
 pages
 11 pages
 publisher
 Royal Society of Chemistry
 external identifiers

 scopus:85054778872
 pmid:30187060
 ISSN
 1744683X
 DOI
 10.1039/C8SM00599K
 language
 English
 LU publication?
 yes
 id
 e31fd1654ec34f75b756ab6d7b953a5c
 date added to LUP
 20181113 10:16:07
 date last changed
 20210929 04:36:30
@article{e31fd1654ec34f75b756ab6d7b953a5c, abstract = {<p>Using dynamic Monte Carlo and Brownian dynamics, we investigate a floating bond model in which particles can bind through mobile bonds. The maximum number of bonds (here fixed to 4) can be tuned by appropriately choosing the repulsive, nonadditive interactions among bonds and particles. We compute the static and dynamic structure factor (intermediate scattering function) in the vicinity of the gasliquid critical point. The static structure exhibits a weak tetrahedral network character. The intermediate scattering function shows a temporal decay deviating from a single exponential, which can be described by a double exponential decay where the two time scales differ approximately by one order of magnitude. This time scale separation is robust over a range of wave numbers. The analysis of clusters in real space indicates the formation of noncompact clusters and shows a considerable stretch in the instantaneous size distribution when approaching the critical point. The average time evolution of the largest subcluster of given initial clusters with 10 or more particles also shows a double exponential decay. The observation of two time scales in the intermediate scattering function at low packing fractions is consistent with similar findings in globular protein solutions with trivalent metal ions that act as bonds between proteins.</p>}, author = {Bleibel, J. and Habiger, M. and Lütje, M. and Hirschmann, F. and RoosenRunge, F. and Seydel, T. and Zhang, F. and Schreiber, F. and Oettel, M.}, issn = {1744683X}, language = {eng}, number = {39}, pages = {80068016}, publisher = {Royal Society of Chemistry}, series = {Soft Matter}, title = {Two time scales for self and collective diffusion near the critical point in a simple patchy model for proteins with floating bonds}, url = {http://dx.doi.org/10.1039/C8SM00599K}, doi = {10.1039/C8SM00599K}, volume = {14}, year = {2018}, }