دورية أكاديمية
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Design of Multi-Layer Graphene Membrane with Descending Pore Size for 100% Water Desalination by Simulation Using ReaxFF.

التفاصيل البيبلوغرافية
العنوان: Design of Multi-Layer Graphene Membrane with Descending Pore Size for 100% Water Desalination by Simulation Using ReaxFF.
المؤلفون: Ibrahim Q; Department of Mechanical Engineering Science, University of Johannesburg, Auckland Park Kingsway Campus, Johannesburg 2006, South Africa., Akbarzadeh R; Energy, Sensors and Multifunctional Nanomaterials Research Group, Department of Chemical Sciences, Faculty of Science, University of Johannesburg, Doornfontein 2028, South Africa.; Department of Physics, Faculty of Science, University of South Bohemia, 370 05 České Budějovice, Czech Republic., Gharbia SS; Centre for Environmental Research Innovation and Sustainability CERIS, Department of Environmental Science, Atlantic Technological University, F91 YW50 Sligo, Ireland., Ndungu PG; Energy, Sensors and Multifunctional Nanomaterials Research Group, Department of Chemical Sciences, Faculty of Science, University of Johannesburg, Doornfontein 2028, South Africa.; Department of Chemistry, University of Pretoria, Pretoria 0028, South Africa.
المصدر: Membranes [Membranes (Basel)] 2022 Oct 25; Vol. 12 (11). Date of Electronic Publication: 2022 Oct 25.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: MDPI Publishing Country of Publication: Switzerland NLM ID: 101577807 Publication Model: Electronic Cited Medium: Print ISSN: 2077-0375 (Print) Linking ISSN: 20770375 NLM ISO Abbreviation: Membranes (Basel) Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: Basel, Switzerland : MDPI Publishing
مستخلص: The performance of a desalination membrane depends on a specific pore size suitable for both water permeability and salt rejection. To increase membrane permeability, the applied pressure should be increased, which creates the need to improve membrane stability. In this research article, a molecular dynamics (MD) simulation was performed using ReaxFF module from Amsterdam Modeling suite (AMS) software to simulate water desalination efficiency using a single and multi-layer graphene membrane. The graphene membrane with different pore sizes and a multi-layer graphene membrane with descending pore size in each layer were designed and studied under different pressures. The stability of the membrane was checked using Material Studio 2019 by studying the dynamics summary. The single-layer graphene membrane was evaluated under pressures ranging from 100 to 500 MPa, with the salt rejection ranging from 95% to 82% with a water permeability of 0.347 × 10 -9 to 2.94 × 10 -9 (mm.g.cm -2 s -1 .bar -1 ), respectively. Almost 100% salt rejection was achieved for the multi-layer graphene membrane. This study successfully demonstrated the design and optimization of graphene membrane performance without functionalization.
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فهرسة مساهمة: Keywords: MD simulation; ReaxFF; desalination; graphene; material studio; membrane
تواريخ الأحداث: Date Created: 20221111 Latest Revision: 20221129
رمز التحديث: 20221213
مُعرف محوري في PubMed: PMC9696490
DOI: 10.3390/membranes12111038
PMID: 36363593
قاعدة البيانات: MEDLINE
الوصف
تدمد:2077-0375
DOI:10.3390/membranes12111038