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Title: Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination

Abstract

Atomistic-scale simulations and upscale analysis are performed to examine permeability and desalination performance of functionalized graphyne membranes, characterizing the potential of energy savings and enhanced recovery rates in application to reverse osmosis desalination systems.

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [1]
  1. Department of Mechanical Engineering; Stanford University; Stanford; USA
  2. Department of Mechanical and Nuclear Engineering; The Pennsylvania State University; University Park; USA
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470142
DOE Contract Number:  
ERKCC61
Resource Type:
Journal Article
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 10; Journal Issue: 8; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (fuels), energy storage (including batteries and capacitors), hydrogen and fuel cells, electrodes - solar, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Raju, Muralikrishna, Govindaraju, Pavan B., van Duin, Adri C. T., and Ihme, Matthias. Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination. United States: N. p., 2018. Web. doi:10.1039/C7NR07963J.
Raju, Muralikrishna, Govindaraju, Pavan B., van Duin, Adri C. T., & Ihme, Matthias. Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination. United States. doi:10.1039/C7NR07963J.
Raju, Muralikrishna, Govindaraju, Pavan B., van Duin, Adri C. T., and Ihme, Matthias. Mon . "Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination". United States. doi:10.1039/C7NR07963J.
@article{osti_1470142,
title = {Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination},
author = {Raju, Muralikrishna and Govindaraju, Pavan B. and van Duin, Adri C. T. and Ihme, Matthias},
abstractNote = {Atomistic-scale simulations and upscale analysis are performed to examine permeability and desalination performance of functionalized graphyne membranes, characterizing the potential of energy savings and enhanced recovery rates in application to reverse osmosis desalination systems.},
doi = {10.1039/C7NR07963J},
journal = {Nanoscale},
issn = {2040-3364},
number = 8,
volume = 10,
place = {United States},
year = {2018},
month = {1}
}

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