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Here, we conduct some classical molecular dynamics simulations of a-TiO2 based on a selection of empirical potentials. We show that, on account of its ability to dynamically assign the charge of each atom based on its local environment, the second-moment tight-binding charge equilibration potential yields an unprecedented agreement with available experimental data. Based on these simulations, we investigate the degree of order and disorder in a-TiO2. Overall, the results suggest that a-TiO2 features a large flexibility in its local topology, which may explain the high sensitivity of its structure to the synthesis method being used.<\/jats:p>","DOI":"10.1063\/1.5042783","type":"journal-article","created":{"date-parts":[[2018,9,4]],"date-time":"2018-09-04T16:10:35Z","timestamp":1536077435000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":15,"title":["New insights into the atomic structure of amorphous TiO2 using tight-binding molecular dynamics"],"prefix":"10.1063","volume":"149","author":[{"given":"Kai","family":"Yang","sequence":"first","affiliation":[{"name":"Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), University of California 1 , Los Angeles, California 90095-1593, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Kachmar","sequence":"additional","affiliation":[{"name":"Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation 2 , Doha, Qatar"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9294-0918","authenticated-orcid":false,"given":"Bu","family":"Wang","sequence":"additional","affiliation":[{"name":"Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), University of California 1 , Los Angeles, California 90095-1593, USA"},{"name":"Department of Civil and Environmental Engineering, University of Wisconsin-Madison 3 , Madison, Wisconsin 53706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1500-4947","authenticated-orcid":false,"given":"N. 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