Computational perspectives on environmental applications of two-dimensional materials

Moyassar Meshhal

doi:10.18453/rosdok_id00004724

Moyassar Meshhal

Computational perspectives on environmental applications of two-dimensional materials

Universität Rostock, 11.12.2023

https://doi.org/10.18453/rosdok_id00004724

Abstract: 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.

Dissertation Freier Zugang

Titel:

Computational perspectives on environmental applications of two-dimensional materials

Beteiligte Personen:

Moyassar Meshhal[VerfasserIn]
	1354550242
Oliver Kühn[AkademischeR BetreuerIn]
	0000-0002-5132-2961
	141056487
	Universität Rostock
Ashour Abdelaal Mahmoud Ahmed[AkademischeR BetreuerIn]
	1047494655
Thomas Heine[AkademischeR BetreuerIn]
	142518573
	Technische Universität Dresden

Beteiligte Körperschaften:

Universität Rostock[Grad-verleihende Institution]
	38329-6
Universität Rostock. Mathematisch-Naturwissenschaftliche Fakultät[Grad-verleihende Institution]
	2147083-2

Zusammenfassung:

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. [Englisch]

Dokumenttyp:

Dissertation

Einrichtung:

Mathematisch-Naturwissenschaftliche Fakultät

Sprache:

Englisch

Sachgruppe der DNB:

530 Physik

Umfang:

1 Online-Ressource (xxi, 128 Seiten)

Veröffentlichung /
Entstehung:

Rostock