Computational perspectives on environmental applications of two-dimensional materials 2D 2-dimensional Meshhal, Moyassar , 1989- (VerfasserIn) Kühn, Oliver , 1964- (AkademischeR BetreuerIn) Ahmed, Ashour Abdelaal Mahmoud , 1983- (AkademischeR BetreuerIn) Heine, Thomas , 1970- (AkademischeR BetreuerIn) Universität Rostock (Grad-verleihende Institution) Universität Rostock Mathematisch-Naturwissenschaftliche Fakultät (Grad-verleihende Institution) Text theses Text Hochschulschrift 2023 11.12.2023 eng ger electronic resourceremoteComputermedienOnline-Ressourceapplication/pdf1 Online-Ressource (xxi, 128 Seiten) Illustrationen, Diagramme This thesis explores 2D materials for environmental remediation through three case studies. First, water diffusion in graphene oxide layers, studied via xTB-based MD simulations, shows inter-layer H-bonded bridges slow diffusion, impacting membrane technology and selective separation. Second, polymers at the graphene/water interface reveal graphene's potential to adsorb nanoplastics, opening avenues for further research. Third, DFT calculations show antimonene can capture toxic TCDD molecules, enhanced by dopants. These studies advance 2D materials' applications in environmental remediation.<eng> Open Access Urheberrechtsschutz 1.0 vorgelegt von Moyassar Meshhal GutachterInnen: Oliver Kühn (Universität Rostock) ; Ashour Ahmed (Universität Rostock) ; Thomas Heine (Technische Universität Dresden) Dissertation Universität Rostock 2024 530 541 540 https://purl.uni-rostock.de/rosdok/id00004724 https://doi.org/10.18453/rosdok_id00004724 https://nbn-resolving.org/urn:nbn:de:gbv:28-rosdok_id00004724-9 https://d-nb.info/135515054X/34 Computational perspectives on environmental applications of two-dimensional materials--(DE-627)191569275X urn:nbn:de:gbv:28-rosdok_id00004724-9 doi: 10.18453/rosdok_id00004724 oclc: 1491238738 ppn: (DE-627)1915682223