{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,30]],"date-time":"2026-10-30T14:53:06Z","timestamp":1793371986731,"version":"4.5.0"},"reference-count":110,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2018,4,30]],"date-time":"2018-04-30T00:00:00Z","timestamp":1525046400000},"content-version":"vor","delay-in-days":13,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccbyncnd_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100003246","name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100003246","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2018,5,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard\u2013Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the number of molecules. We propose a correction for the extrapolation of Maxwell\u2013Stefan diffusion coefficients to the thermodynamic limit, based on the study by Yeh and Hummer (J. Phys. Chem. B, 2004, 108, 15873\u221215879.). The proposed correction is a function of the viscosity of the system, the size of the simulation box, and the thermodynamic factor, which is a measure for the nonideality of the mixture. Verification is carried out for more than 200 distinct binary Lennard\u2013Jones systems, as well as 9 binary systems of methanol, water, ethanol, acetone, methylamine, and carbon tetrachloride. Significant deviations between finite-size Maxwell\u2013Stefan diffusivities and the corresponding diffusivities at the thermodynamic limit were found for mixtures close to demixing. In these cases, the finite-size correction can be even larger than the simulated (finite-size) Maxwell\u2013Stefan diffusivity. Our results show that considering these finite-size effects is crucial and that the suggested correction allows for reliable computations.<\/jats:p>","DOI":"10.1021\/acs.jctc.8b00170","type":"journal-article","created":{"date-parts":[[2018,4,17]],"date-time":"2018-04-17T13:47:14Z","timestamp":1523972834000},"page":"2667-2677","source":"Crossref","is-referenced-by-count":166,"title":["Finite-Size Effects of Binary Mutual Diffusion Coefficients\nfrom Molecular Dynamics"],"prefix":"10.1021","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4198-0901","authenticated-orcid":true,"given":"Seyed Hossein","family":"Jamali","sequence":"first","affiliation":[{"name":"Delft University of Technology , , Leeghwaterstraat 39 , ,","place":["Delft, The Netherlands, 2628CB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ludger","family":"Wolff","sequence":"additional","affiliation":[{"name":"RWTH Aachen University , , ,","place":["Aachen, Germany, 52056"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6601-4320","authenticated-orcid":true,"given":"Tim M.","family":"Becker","sequence":"additional","affiliation":[{"name":"Delft University of Technology , , Leeghwaterstraat 39 , ,","place":["Delft, The Netherlands, 2628CB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3831-0691","authenticated-orcid":true,"given":"Andre\u0301","family":"Bardow","sequence":"additional","affiliation":[{"name":"RWTH Aachen University , , ,","place":["Aachen, Germany, 52056"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3059-8712","authenticated-orcid":true,"given":"Thijs J. 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