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The generalized finite-size correction term was validated for the ternary molecular mixture chloroform\/acetone\/methanol as well as 28 ternary LJ systems. It is shown that only the diagonal elements of the Fick matrix show system-size dependency. The finite-size effects of these elements can be corrected by adding the term derived by Yeh and Hummer (J. Phys. Chem. B\u00a02004, 108, 15873\u201315879). By performing an eigenvalue analysis of the finite-size effects of the matrix of Fick diffusivities we show that the eigenvector matrix of Fick diffusivities does not depend on the size of the simulation box. Only eigenvalues, which describe the speed of diffusion, depend on the size of the system. An analytic relation for finite-size effects of the matrix of Maxwell\u2013Stefan diffusivities was developed. All Maxwell\u2013Stefan diffusivities depend on the system size, and the required correction depends on the matrix of thermodynamic factors.<\/jats:p>","DOI":"10.1021\/acs.jctc.0c00268","type":"journal-article","created":{"date-parts":[[2020,4,27]],"date-time":"2020-04-27T18:41:37Z","timestamp":1588012897000},"page":"3799-3806","source":"Crossref","is-referenced-by-count":69,"title":["Generalized Form for Finite-Size Corrections in Mutual\nDiffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium\nMolecular Dynamics Simulation"],"prefix":"10.1021","volume":"16","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"}]},{"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"]},{"name":"ETH Zurich , , Tannenstrasse 3 , ,","place":["Zu\u0308rich, Switzerland, 8092"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3059-8712","authenticated-orcid":true,"given":"Thijs J. 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