{"data":{"id":"10.4121/7b96bcc9-b5c1-4b47-a0b9-a970c3cb8972","type":"dois","attributes":{"doi":"10.4121/7b96bcc9-b5c1-4b47-a0b9-a970c3cb8972","prefix":"10.4121","suffix":"7b96bcc9-b5c1-4b47-a0b9-a970c3cb8972","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Smook, Leon","nameType":"Personal","givenName":"Leon","familyName":"Smook","nameIdentifiers":[{"nameIdentifier":"0000-0003-4176-8801","nameIdentifierScheme":"https://orcid.org/"}],"affiliation":[]},{"name":"Ishraaq, Raashiq","givenName":"Raashiq","familyName":"Ishraaq","affiliation":[],"nameIdentifiers":[]},{"name":"Sarkar Akash, Tanmay","givenName":"Tanmay","familyName":"Sarkar Akash","affiliation":[],"nameIdentifiers":[]},{"name":"De Beer, Sissi","nameType":"Personal","givenName":"Sissi","familyName":"De Beer","affiliation":[],"nameIdentifiers":[{"nameIdentifier":"0000-0002-7208-6814","nameIdentifierScheme":"https://orcid.org/"}]},{"name":"Das, Siddhartha","givenName":"Siddhartha","familyName":"Das","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"All-atom Molecular Dynamics Simulations Showing the Dynamics of Small Organic Molecules in Water-Solvated Polyelectrolyte Brush Layers: Simulation Data"}],"publisher":"4TU.ResearchData","container":{},"publicationYear":2024,"subjects":[{"subject":"Physical Chemistry (incl. Structural)","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"0306"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Theoretical and Computational Chemistry","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"0307"},{"subject":"Chemical Sciences","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"03"},{"subject":"molecular dynamics"},{"subject":"atomistic"},{"subject":"absorption"},{"subject":"polyelectrolyte brush"},{"subject":"simulations"},{"subject":"all-atom"}],"contributors":[{"name":"University Of Twente, Department Of Molecules And Materials, MESA+ Institute","nameType":"Organizational","affiliation":[],"contributorType":"Other","nameIdentifiers":[]},{"name":"University Of Maryland, Department Of Mechanical Engineering","nameType":"Organizational","affiliation":[],"contributorType":"Other","nameIdentifiers":[]}],"dates":[{"date":"2024-09-25","dateType":"Issued"}],"language":"en","types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1039/d4cp02128b","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":["LAMMPS initial configurations/.data; LAMMPS final snapshots/.positions"],"version":"1","rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"We studied the dynamics of small organic molecules in polyelectrolyte brushes using atomistically resolved molecular dynamics simulations. This dataset contains the initial configurations and final snapshots of all-atom simulations of gamma-butyrolactone molecules in poly(acrylic acid) brushes. The simulations have been performed in LAMMPS. The dataset consists of the four samples studied in the corresponding publication. The set contains two file types: initial configurations (.data) and final snapshots (.positions) in plain-text native file LAMMPS output and input formats. The structure of the LAMMPS data files is available in the LAMMPS documentation.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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