{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T17:19:02Z","timestamp":1771003142457,"version":"3.50.1"},"reference-count":33,"publisher":"SAGE Publications","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["JCM"],"published-print":{"date-parts":[[2019,5,5]]},"DOI":"10.3233\/jcm-180879","type":"journal-article","created":{"date-parts":[[2018,10,26]],"date-time":"2018-10-26T12:37:36Z","timestamp":1540557456000},"page":"387-405","source":"Crossref","is-referenced-by-count":0,"title":["Reliable estimates of error in self-diffusivity from molecular simulations using statistical bootstrap"],"prefix":"10.1177","volume":"19","author":[{"given":"Benjamin","family":"Crysup","sequence":"first","affiliation":[]},{"given":"Sachin","family":"Shanbhag","sequence":"additional","affiliation":[]}],"member":"179","reference":[{"key":"10.3233\/JCM-180879_ref1","doi-asserted-by":"crossref","unstructured":"M.J. Saxton, Single-particle tracking: The distribution of diffusion coefficients, Biophysical Journal (1997).","DOI":"10.1016\/S0006-3495(97)78820-9"},{"key":"10.3233\/JCM-180879_ref2","unstructured":"A. Einstein, Investigations on the Theory of the Brownian Movement, Courier Corporation, 1956."},{"key":"10.3233\/JCM-180879_ref3","doi-asserted-by":"crossref","unstructured":"D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press, 2002.","DOI":"10.1016\/B978-012267351-1\/50005-5"},{"key":"10.3233\/JCM-180879_ref4","doi-asserted-by":"crossref","unstructured":"H. Qian, M. Sheets and E. Elson, Single particle tracking analysis of diffusion and flow in two-dimensional systems, Biophys J (1991).","DOI":"10.1016\/S0006-3495(91)82125-7"},{"key":"10.3233\/JCM-180879_ref5","doi-asserted-by":"crossref","first-page":"041914","DOI":"10.1103\/PhysRevE.82.041914","article-title":"Mean square displacement analysis of single-particle trajectories with localization error: Brownian motion in an isotropic medium","volume":"82","author":"Michalet","year":"2010","journal-title":"Phys Rev E"},{"key":"10.3233\/JCM-180879_ref6","doi-asserted-by":"crossref","first-page":"011917","DOI":"10.1103\/PhysRevE.82.011917","article-title":"Statistics of camera-based single-particle tracking","volume":"82","author":"Berglund","year":"2010","journal-title":"Phys Rev E"},{"key":"10.3233\/JCM-180879_ref7","doi-asserted-by":"crossref","first-page":"061916","DOI":"10.1103\/PhysRevE.85.061916","article-title":"Optimal diffusion coefficient estimation in single-particle tracking","volume":"85","author":"Michalet","year":"2012","journal-title":"Phys Rev E"},{"key":"10.3233\/JCM-180879_ref8","doi-asserted-by":"crossref","unstructured":"M. Allen and D. Tildesley, Computer Simulation of Liquids, Oxford University Press, 1989.","DOI":"10.1063\/1.2810937"},{"key":"10.3233\/JCM-180879_ref9","doi-asserted-by":"crossref","unstructured":"D. Rapaport, The Art of Molecular Dynamics Simulation, Cambridge University Press, 2nd Edition, 2004.","DOI":"10.1017\/CBO9780511816581"},{"key":"10.3233\/JCM-180879_ref10","doi-asserted-by":"crossref","unstructured":"M. Green, Markoff random processes and the statistical mechanics of time-dependent phenomena. II. irreversible processes in fluids, J Chem Phys (1954).","DOI":"10.1063\/1.1740082"},{"key":"10.3233\/JCM-180879_ref11","doi-asserted-by":"crossref","unstructured":"R. Kubo, Statistical-mechanical theory of irreversible processes. I. general theory and simple applications to magnetic and conduction problems, J Phys Soc Jpn (1957).","DOI":"10.1143\/JPSJ.12.570"},{"key":"10.3233\/JCM-180879_ref12","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/j.jnnfm.2004.01.014","article-title":"Determination of statistically reliable transport diffusivities from molecular dynamics simulation","volume":"120","author":"Keffer","year":"2004","journal-title":"J Non-Newton Fluid Mech"},{"key":"10.3233\/JCM-180879_ref13","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1007\/BF00693937","article-title":"Correlation techniques in dynamic light scattering","volume":"42","author":"Sch\u00e4tzel","year":"1987","journal-title":"Applied Physics B"},{"key":"10.3233\/JCM-180879_ref14","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1016\/0020-0891(91)90128-3","article-title":"Improvements of photon correlation techniques","volume":"32","author":"Sch\u00e4tzel","year":"1991","journal-title":"Infrared Physics"},{"key":"10.3233\/JCM-180879_ref15","doi-asserted-by":"crossref","unstructured":"D. Magatti and F. Ferri, Fast multi-tau real-time software correlator for dynamic light scattering, Applied optics (2001).","DOI":"10.1364\/AO.40.004011"},{"key":"10.3233\/JCM-180879_ref16","doi-asserted-by":"crossref","unstructured":"B. Efron, Bootstrap methods: Another look at the jackknife, The Annals of Statistics (1979).","DOI":"10.1214\/aos\/1176344552"},{"key":"10.3233\/JCM-180879_ref17","doi-asserted-by":"crossref","unstructured":"S. Shanbhag, Extraction of self-diffusivity in systems with nondiffusive short-time behavior, Physical Review E (2013).","DOI":"10.1103\/PhysRevE.88.042816"},{"key":"10.3233\/JCM-180879_ref18","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1080\/08927022.2015.1025269","article-title":"Estimating self-diffusion in polymer melts: How long is a long enough molecular simulation","volume":"42","author":"Shanbhag","year":"2016","journal-title":"Mol Simul"},{"key":"10.3233\/JCM-180879_ref19","doi-asserted-by":"crossref","unstructured":"S. Shanbhag, Unusual dynamics of ring probes in linear matrices, Journal of Polymer Science Part B: Polymer Physics (2016).","DOI":"10.1002\/polb.24252"},{"key":"10.3233\/JCM-180879_ref20","doi-asserted-by":"crossref","first-page":"409","DOI":"10.3390\/polym8120409","article-title":"What happens when threading is suppressed in blends of ring and linear polymers","volume":"8","author":"Crysup","year":"2016","journal-title":"Polymers"},{"key":"10.3233\/JCM-180879_ref21","unstructured":"E. Borel, Les probabilites denombrables et leurs applications arithmetiques, Rend Circ Mat Palermo (1909)."},{"key":"10.3233\/JCM-180879_ref22","unstructured":"F. Cantelli, Sulla probabilita come limite della frequenza, Atti Accad Naz Lincei (1917)."},{"key":"10.3233\/JCM-180879_ref23","doi-asserted-by":"crossref","unstructured":"A. Dvoretzky, J. Kiefer and J. Wolfowitz, Asymptotic minimax character of the sample distribution function and of the classical multinomial estimator, Annals of Mathematical Statistics (1956).","DOI":"10.1214\/aoms\/1177728174"},{"key":"10.3233\/JCM-180879_ref24","doi-asserted-by":"crossref","unstructured":"B. Efron and R. Tibshirani, An Introduction to the Bootstrap, Chapman and Hall\/CRC, 1993.","DOI":"10.1007\/978-1-4899-4541-9"},{"key":"10.3233\/JCM-180879_ref25","unstructured":"S. Plimpton, P. Crozier and A. Thompson, Lammps-large-scale atomic\/molecular massively parallel simulator, Sandia National Laboratories (2007)."},{"key":"10.3233\/JCM-180879_ref26","unstructured":"J.E. Lennard-Jones, On the determination of molecular fields, Proc R Soc Lond (1924)."},{"key":"10.3233\/JCM-180879_ref27","doi-asserted-by":"crossref","unstructured":"S. Nose, A unified formulation of the constant temperature molecular-dynamics methods, Journal of Chemical Physics (1984).","DOI":"10.1063\/1.447334"},{"key":"10.3233\/JCM-180879_ref28","doi-asserted-by":"crossref","unstructured":"W.G. Hoover, Canonical dynamics: Equilibrium phase-space distributions, Phys Rev A (1985).","DOI":"10.1103\/PhysRevA.31.1695"},{"key":"10.3233\/JCM-180879_ref29","unstructured":"D. Fincham, Choice of timestep in molecular dynamics simulation, Computer Physics Communications (1985)."},{"key":"10.3233\/JCM-180879_ref30","doi-asserted-by":"crossref","unstructured":"R. Huang, I. Chavez, K.M. Taute, B. Lukic, S. Jeney, M.G. Raizen and E.L. Florin, Direct observation of the full transition from ballistic to diffusive brownian motion in a liquid, Nature Physics (2011).","DOI":"10.1038\/nphys1953"},{"key":"10.3233\/JCM-180879_ref31","doi-asserted-by":"crossref","unstructured":"L. Verlet, Computer \u201cexperiments\u201d on classical fluids. I. thermodynamical properties of lennard-jones molecules, Physical Review (1967).","DOI":"10.1103\/PhysRev.159.98"},{"key":"10.3233\/JCM-180879_ref32","unstructured":"P. Bachmann, Analytische zahlentheorie [analytic number theory] (in german), Teubner (1894)."},{"key":"10.3233\/JCM-180879_ref33","unstructured":"M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford, Clarendon Press, 1987."}],"container-title":["Journal of Computational Methods in Sciences and Engineering"],"original-title":[],"link":[{"URL":"https:\/\/content.iospress.com\/download?id=10.3233\/JCM-180879","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T16:31:33Z","timestamp":1771000293000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.sagepub.com\/doi\/full\/10.3233\/JCM-180879"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,5,5]]},"references-count":33,"journal-issue":{"issue":"2"},"URL":"https:\/\/doi.org\/10.3233\/jcm-180879","relation":{},"ISSN":["1472-7978","1875-8983"],"issn-type":[{"value":"1472-7978","type":"print"},{"value":"1875-8983","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,5,5]]}}}