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:
-
- Department of Mechanical Engineering; Stanford University; Stanford; USA
- 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)
- 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. https://doi.org/10.1039/C7NR07963J
Raju, Muralikrishna, Govindaraju, Pavan B., van Duin, Adri C. T., and Ihme, Matthias. 2018.
"Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination". United States. https://doi.org/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},
url = {https://www.osti.gov/biblio/1470142},
journal = {Nanoscale},
issn = {2040-3364},
number = 8,
volume = 10,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}
Other availability
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
The era of carbon allotropes
journal, October 2010
- Hirsch, Andreas
- Nature Materials, Vol. 9, Issue 11
Influence of counter ions on the reverse osmosis through MFI zeolite membranes: implications for produced water desalination
journal, August 2008
- Li, Liangxiong; Liu, Ning; McPherson, Brian
- Desalination, Vol. 228, Issue 1-3
pH-Tunable Ion Selectivity in Carbon Nanotube Pores
journal, September 2010
- Fornasiero, Francesco; In, Jung Bin; Kim, Sangil
- Langmuir, Vol. 26, Issue 18
Structure‐property predictions for new planar forms of carbon: Layered phases containing s p 2 and s p atoms
journal, December 1987
- Baughman, R. H.; Eckhardt, H.; Kertesz, M.
- The Journal of Chemical Physics, Vol. 87, Issue 11
Synthesis and Properties of 2D Carbon—Graphdiyne
journal, September 2017
- Jia, Zhiyu; Li, Yongjun; Zuo, Zicheng
- Accounts of Chemical Research, Vol. 50, Issue 10
Mechanical properties of graphyne
journal, November 2011
- Cranford, Steven W.; Buehler, Markus J.
- Carbon, Vol. 49, Issue 13
Entropy Generation Analysis of Desalination Technologies
journal, September 2011
- Mistry, Karan H.; McGovern, Ronan K.; Thiel, Gregory P.
- Entropy, Vol. 13, Issue 10
Architecture of graphdiyne nanoscale films
journal, January 2010
- Li, Guoxing; Li, Yuliang; Liu, Huibiao
- Chemical Communications, Vol. 46, Issue 19
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
journal, March 2010
- Rahaman, Obaidur; van Duin, Adri C. T.; Bryantsev, Vyacheslav S.
- The Journal of Physical Chemistry A, Vol. 114, Issue 10
Physics and technological aspects of nanofluidics
journal, January 2014
- Bocquet, Lyderic; Tabeling, Patrick
- Lab Chip, Vol. 14, Issue 17
Influence of Crossflow Membrane Filter Geometry and Shear Rate on Colloidal Fouling in Reverse Osmosis and Nanofiltration Separations
journal, November 2002
- Hoek, Eric M. V.; Kim, Albert S.; Elimelech, Menachem
- Environmental Engineering Science, Vol. 19, Issue 6
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes
journal, June 2017
- Wang, Luda; Boutilier, Michael S. H.; Kidambi, Piran R.
- Nature Nanotechnology, Vol. 12, Issue 6
Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
journal, January 2005
- Nielson, Kevin D.; van Duin, Adri C. T.; Oxgaard, Jonas
- The Journal of Physical Chemistry A, Vol. 109, Issue 3
On the asymptotic flux of ultrapermeable seawater reverse osmosis membranes due to concentration polarisation
journal, December 2016
- McGovern, Ronan K.; Lienhard V., John H.
- Journal of Membrane Science, Vol. 520
Carbon scaffolding: building acetylenic all-carbon and carbon-rich compounds
journal, May 1994
- Diederich, François
- Nature, Vol. 369, Issue 6477
Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
journal, January 2011
- Rahaman, Obaidur; van Duin, Adri C. T.; Goddard, William A.
- The Journal of Physical Chemistry B, Vol. 115, Issue 2
Extended graphynes: simple scaling laws for stiffness, strength and fracture
journal, January 2012
- Cranford, Steven W.; Brommer, Dieter B.; Buehler, Markus J.
- Nanoscale, Vol. 4, Issue 24
Quantifying the potential of ultra-permeable membranes for water desalination
journal, January 2014
- Cohen-Tanugi, David; McGovern, Ronan K.; Dave, Shreya H.
- Energy Environ. Sci., Vol. 7, Issue 3
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
journal, October 1974
- Torrie, Glenn M.; Valleau, John P.
- Chemical Physics Letters, Vol. 28, Issue 4
Families of carbon nanotubes: Graphyne-based nanotubes
journal, July 2003
- Coluci, V. R.; Braga, S. F.; Legoas, S. B.
- Physical Review B, Vol. 68, Issue 3
Detecting Single Porphyrin Molecules in a Conically Shaped Synthetic Nanopore
journal, September 2005
- Heins, Elizabeth A.; Siwy, Zuzanna S.; Baker, Lane A.
- Nano Letters, Vol. 5, Issue 9
Reactive Force Field Study of Li/C Systems for Electrical Energy Storage
journal, April 2015
- Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 5
Mechanics and molecular filtration performance of graphyne nanoweb membranes for selective water purification
journal, January 2013
- Lin, Shangchao; Buehler, Markus J.
- Nanoscale, Vol. 5, Issue 23
Mechanical properties of graphyne and its family – A molecular dynamics investigation
journal, August 2012
- Yang, Yulin; Xu, Xinmiao
- Computational Materials Science, Vol. 61
Emerging desalination technologies for water treatment: A critical review
journal, May 2015
- Subramani, Arun; Jacangelo, Joseph G.
- Water Research, Vol. 75
A review of water treatment membrane nanotechnologies
journal, January 2011
- Pendergast, MaryTheresa M.; Hoek, Eric M.V.
- Energy & Environmental Science, Vol. 4, Issue 6, p. 1946-1971
Water Desalination across Nanoporous Graphene
journal, June 2012
- Cohen-Tanugi, David; Grossman, Jeffrey C.
- Nano Letters, Vol. 12, Issue 7, p. 3602-3608
Self-diffusion in normal and heavy water in the range 1-45.deg.
journal, March 1973
- Mills, R.
- The Journal of Physical Chemistry, Vol. 77, Issue 5
Ion exclusion by sub-2-nm carbon nanotube pores
journal, June 2008
- Fornasiero, F.; Park, H. G.; Holt, J. K.
- Proceedings of the National Academy of Sciences, Vol. 105, Issue 45
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
journal, October 2009
- Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni
- Computer Physics Communications, Vol. 180, Issue 10
Desalination by reverse osmosis using MFI zeolite membranes
journal, November 2004
- Li, Liangxiong; Dong, Junhang; Nenoff, Tina M.
- Journal of Membrane Science, Vol. 243, Issue 1-2
Graphyne as the membrane for water desalination
journal, January 2014
- Kou, Jianlong; Zhou, Xiaoyan; Lu, Hangjun
- Nanoscale, Vol. 6, Issue 3
Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination
journal, August 2014
- Cohen-Tanugi, David; Grossman, Jeffrey C.
- The Journal of Chemical Physics, Vol. 141, Issue 7
The Future of Seawater Desalination: Energy, Technology, and the Environment
journal, August 2011
- Elimelech, M.; Phillip, W. A.
- Science, Vol. 333, Issue 6043
Graphdiyne and graphyne: from theoretical predictions to practical construction
journal, January 2014
- Li, Yongjun; Xu, Liang; Liu, Huibiao
- Chemical Society Reviews, Vol. 43, Issue 8
Intrinsic electronic and transport properties of graphyne sheets and nanoribbons
journal, January 2013
- Wu, Wenzhi; Guo, Wanlin; Zeng, Xiao Cheng
- Nanoscale, Vol. 5, Issue 19
The ReaxFF reactive force-field: development, applications and future directions
journal, March 2016
- Senftle, Thomas P.; Hong, Sungwook; Islam, Md Mahbubul
- npj Computational Materials, Vol. 2, Issue 1
Theoretical Chemistry of α-Graphyne: Functionalization, Symmetry Breaking, and Generation of Dirac-Fermion Mass
journal, June 2014
- Longuinhos, Raphael; Moujaes, Elie Albert; Alexandre, Simone Silva
- Chemistry of Materials, Vol. 26, Issue 12
State-of-the-art of reverse osmosis desalination
journal, October 2007
- Fritzmann, C.; Löwenberg, J.; Wintgens, T.
- Desalination, Vol. 216, Issue 1-3
Large permeabilities of hourglass nanopores: From hydrodynamics to single file transport
journal, November 2014
- Gravelle, Simon; Joly, Laurent; Ybert, Christophe
- The Journal of Chemical Physics, Vol. 141, Issue 18
Aligned Multiwalled Carbon Nanotube Membranes
journal, January 2004
- Hinds, B. J.
- Science, Vol. 303, Issue 5654
Optimization of commercial net spacers in spiral wound membrane modules
journal, October 2002
- Li, F.; Meindersma, W.; de Haan, A. B.
- Journal of Membrane Science, Vol. 208, Issue 1-2
Water desalination using nanoporous single-layer graphene
journal, March 2015
- Surwade, Sumedh P.; Smirnov, Sergei N.; Vlassiouk, Ivan V.
- Nature Nanotechnology, Vol. 10, Issue 5
Computational Prediction of New Hydrocarbon Materials: The Hydrogenated Forms of Graphdiyne
journal, August 2012
- Psofogiannakis, George M.; Froudakis, George E.
- The Journal of Physical Chemistry C, Vol. 116, Issue 36
ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001
- van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
- The Journal of Physical Chemistry A, Vol. 105, Issue 41
Optimizing water permeability through the hourglass shape of aquaporins
journal, September 2013
- Gravelle, S.; Joly, L.; Detcheverry, F.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 41
Polyethynylated cyclic π-systems: scaffoldings for novel two and three-dimensional carbon networks
journal, January 1999
- Bunz, Uwe H. F.; Rubin, Yves; Tobe, Yoshito
- Chemical Society Reviews, Vol. 28, Issue 2
Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements
journal, January 2000
- Holz, Manfred; Heil, Stefan R.; Sacco, Antonio
- Physical Chemistry Chemical Physics, Vol. 2, Issue 20
Water permeation through single-layer graphyne membrane
journal, August 2013
- Kou, Jianlong; Zhou, Xiaoyan; Chen, Yanyan
- The Journal of Chemical Physics, Vol. 139, Issue 6
Competition for Graphene: Graphynes with Direction-Dependent Dirac Cones
journal, February 2012
- Malko, Daniel; Neiss, Christian; Viñes, Francesc
- Physical Review Letters, Vol. 108, Issue 8
Advances in seawater desalination technologies
journal, March 2008
- Khawaji, Akili D.; Kutubkhanah, Ibrahim K.; Wie, Jong-Mihn
- Desalination, Vol. 221, Issue 1-3
Mechanisms of Oriented Attachment of TiO 2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics
journal, March 2014
- Raju, Muralikrishna; van Duin, Adri C. T.; Fichthorn, Kristen A.
- Nano Letters, Vol. 14, Issue 4
Modeling the impacts of feed spacer geometry on reverse osmosis and nanofiltration processes
journal, July 2009
- Guillen, Greg; Hoek, Eric M. V.
- Chemical Engineering Journal, Vol. 149, Issue 1-3
Water desalination with a single-layer MoS2 nanopore
journal, October 2015
- Heiranian, Mohammad; Farimani, Amir Barati; Aluru, Narayana R.
- Nature Communications, Vol. 6, Issue 1
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene
journal, January 2015
- Srinivasan, Sriram Goverapet; van Duin, Adri C. T.; Ganesh, P.
- The Journal of Physical Chemistry A, Vol. 119, Issue 4
Effect of Strong Acid Functional Groups on Electrode Rise Potential in Capacitive Mixing by Double Layer Expansion
journal, November 2014
- Hatzell, Marta C.; Raju, Muralikrishna; Watson, Valerie J.
- Environmental Science & Technology, Vol. 48, Issue 23
Science and technology for water purification in the coming decades
journal, March 2008
- Shannon, Mark A.; Bohn, Paul W.; Elimelech, Menachem
- Nature, Vol. 452, Issue 7185, p. 301-310
Quantized Water Transport: Ideal Desalination through Graphyne-4 Membrane
journal, November 2013
- Zhu, Chongqin; Li, Hui; Zeng, Xiao Cheng
- Scientific Reports, Vol. 3, Issue 1