Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay

Abstract

Molecular dynamics (MD) simulations are used to predict the partitioning of per- and polyfluoroalkyl substances (PFASs) to smectite clay, a high surface area adsorbent ubiquitous in temperate soils. Simulated systems model a stack of flexible smectite lamellae in contact with a bulk aqueous reservoir containing PFAS molecules. Perfluorobutanesulfonic acid (PFBS), perfluorohexanesulfonic acid (PFHxS), and perfluorooctanesulfonic acid (PFOS) are simulated at various aqueous chemistry conditions to exam- ine the effect of PFAS size, salinity, and coordinating cation type (K+, Na+, and Ca2+) on adsorption. The metadynamics technique is employed to facilitate the exploration of the simulation cell and to recon- struct the underlying free energy landscape. Adsorption is favorable on the hydrophobic domains of the external basal surfaces with the fluorinated chain adopting a flat orientation on the surface. Analysis of the adsorption energetics reveals large favorable entropic contributions to adsorption. The enthalpy of adsorption is unfavorable, though much less so in the presence of Ca2+ due to stabilizing ‘lateral cation bridging’ interactions between divalent cations and PFAS sulfonate head groups. Overall, this research advances the mechanistic understanding of PFAS-smectite interactions and provides new insights that could help inform fate and transport models and the development of adsorbents and remediation techniques.

Authors:
;
Publication Date:
Research Org.:
Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1770503
Alternate Identifier(s):
OSTI ID: 1784317
Grant/Contract Number:  
SC0018419; CBET 1931611
Resource Type:
Published Article
Journal Name:
Journal of Colloid and Interface Science
Additional Journal Information:
Journal Name: Journal of Colloid and Interface Science Journal Volume: 585 Journal Issue: C; Journal ID: ISSN 0021-9797
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; 54 ENVIRONMENTAL SCIENCES; Clay mineral geochemistry; smectite; molecular dynamics; meta dynamics; adsorption; emerging organic contaminants; per- and polyfluoroalkyl substances

Citation Formats

Willemsen, Jennifer A. R., and Bourg, Ian C. Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay. United States: N. p., 2021. Web. doi:10.1016/j.jcis.2020.11.071.
Copy to clipboard
Willemsen, Jennifer A. R., & Bourg, Ian C. Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay. United States. https://doi.org/10.1016/j.jcis.2020.11.071
Copy to clipboard
Willemsen, Jennifer A. R., and Bourg, Ian C. Mon . "Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay". United States. https://doi.org/10.1016/j.jcis.2020.11.071.
Copy to clipboard
@article{osti_1770503,
title = {Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay},
author = {Willemsen, Jennifer A. R. and Bourg, Ian C.},
abstractNote = {Molecular dynamics (MD) simulations are used to predict the partitioning of per- and polyfluoroalkyl substances (PFASs) to smectite clay, a high surface area adsorbent ubiquitous in temperate soils. Simulated systems model a stack of flexible smectite lamellae in contact with a bulk aqueous reservoir containing PFAS molecules. Perfluorobutanesulfonic acid (PFBS), perfluorohexanesulfonic acid (PFHxS), and perfluorooctanesulfonic acid (PFOS) are simulated at various aqueous chemistry conditions to exam- ine the effect of PFAS size, salinity, and coordinating cation type (K+, Na+, and Ca2+) on adsorption. The metadynamics technique is employed to facilitate the exploration of the simulation cell and to recon- struct the underlying free energy landscape. Adsorption is favorable on the hydrophobic domains of the external basal surfaces with the fluorinated chain adopting a flat orientation on the surface. Analysis of the adsorption energetics reveals large favorable entropic contributions to adsorption. The enthalpy of adsorption is unfavorable, though much less so in the presence of Ca2+ due to stabilizing ‘lateral cation bridging’ interactions between divalent cations and PFAS sulfonate head groups. Overall, this research advances the mechanistic understanding of PFAS-smectite interactions and provides new insights that could help inform fate and transport models and the development of adsorbents and remediation techniques.},
doi = {10.1016/j.jcis.2020.11.071},
journal = {Journal of Colloid and Interface Science},
number = C,
volume = 585,
place = {United States},
year = {Mon Mar 01 00:00:00 EST 2021},
month = {Mon Mar 01 00:00:00 EST 2021}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.jcis.2020.11.071
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Save / Share:
Export Metadata
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:

Immunotoxicity of Perfluorinated Compounds: Recent Developments
journal, November 2011

  • DeWitt, Jamie C.; Peden-Adams, Margie M.; Keller, Jennifer M.
  • Toxicologic Pathology, Vol. 40, Issue 2
  • DOI: 10.1177/0192623311428473

Sorption of perfluorooctane sulfonate on organo-montmorillonites
journal, February 2010

Molecular Dynamics Simulations of Anion Exclusion in Clay Interlayer Nanopores
journal, August 2016

  • Tournassat, Christophe; Bourg, IanC.; Holmboe, Michael
  • Clays and Clay Minerals, Vol. 64, Issue 4
  • DOI: 10.1346/CCMN.2016.0640403

Molecular simulations to estimate thermodynamics for adsorption of polar organic solutes to montmorillonite
journal, August 2007

Computer simulations of NaCl association in polarizable water
journal, March 1994

  • Smith, David E.; Dang, Liem X.
  • The Journal of Chemical Physics, Vol. 100, Issue 5
  • DOI: 10.1063/1.466363

A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions †
journal, April 2005

  • Ensing, Bernd; Laio, Alessandro; Parrinello, Michele
  • The Journal of Physical Chemistry B, Vol. 109, Issue 14
  • DOI: 10.1021/jp045571i

Thermodynamics of organic cation exchange selectivity in smectites
journal, April 2007

Stern Layer Structure and Energetics at Mica–Water Interfaces
journal, April 2017

  • Bourg, Ian C.; Lee, Sang Soo; Fenter, Paul
  • The Journal of Physical Chemistry C, Vol. 121, Issue 17
  • DOI: 10.1021/acs.jpcc.7b01828

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
journal, March 1977

  • Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C.
  • Journal of Computational Physics, Vol. 23, Issue 3
  • DOI: 10.1016/0021-9991(77)90098-5

Adsorption of Atrazine on Smectites
journal, January 1992

Mechanistic study of PFOS adsorption on kaolinite and montmorillonite
journal, November 2014

  • Zhang, Ruiming; Yan, Wei; Jing, Chuanyong
  • Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 462
  • DOI: 10.1016/j.colsurfa.2014.09.019

Adsorption of Dinitrophenol Herbfrom Water by Montmorillonites
journal, February 2002

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Sorption phenomena in subsurface systems: Concepts, models and effects on contaminant fate and transport
journal, May 1991

Adsorption behavior and mechanism of perfluorinated compounds on various adsorbents—A review
journal, June 2014

Soft X-ray Spectromicroscopy Study of Mineral-Organic Matter Associations in Pasture Soil Clay Fractions
journal, May 2014

  • Chen, Chunmei; Dynes, James J.; Wang, Jian
  • Environmental Science & Technology, Vol. 48, Issue 12
  • DOI: 10.1021/es405485a

Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics
journal, January 2003

  • Hura, Greg; Russo, Daniela; Glaeser, Robert M.
  • Physical Chemistry Chemical Physics, Vol. 5, Issue 10
  • DOI: 10.1039/b301481a

Biodegradation of forest floor organic matter bound to minerals via different binding mechanisms
journal, May 2007

  • Mikutta, Robert; Mikutta, Christian; Kalbitz, Karsten
  • Geochimica et Cosmochimica Acta, Vol. 71, Issue 10
  • DOI: 10.1016/j.gca.2007.03.002

Guideline levels for PFOA and PFOS in drinking water: the role of scientific uncertainty, risk assessment decisions, and social factors
journal, January 2019

  • Cordner, Alissa; De La Rosa, Vanessa Y.; Schaider, Laurel A.
  • Journal of Exposure Science & Environmental Epidemiology, Vol. 29, Issue 2
  • DOI: 10.1038/s41370-018-0099-9

Complex Formation of Soil Minerals with Nitroaromatic Explosives and other π-Acceptors
journal, January 1998

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
journal, November 2008

Comparison of molecular dynamics simulations with triple layer and modified Gouy–Chapman models in a 0.1M NaCl–montmorillonite system
journal, November 2009

  • Tournassat, Christophe; Chapron, Yves; Leroy, Philippe
  • Journal of Colloid and Interface Science, Vol. 339, Issue 2
  • DOI: 10.1016/j.jcis.2009.06.051

Perfluorooctanoic Acid Exposure and Cancer Outcomes in a Contaminated Community: A Geographic Analysis
journal, March 2013

  • Vieira, Verónica M.; Hoffman, Kate; Shin, Hyeong-Moo
  • Environmental Health Perspectives, Vol. 121, Issue 3
  • DOI: 10.1289/ehp.1205829

Integrating Structural and Thermodynamic Mechanisms for Sorption of PCBs by Montmorillonite
journal, February 2015

  • Liu, Cun; Gu, Cheng; Yu, Kai
  • Environmental Science & Technology, Vol. 49, Issue 5
  • DOI: 10.1021/es505205p

Molecular simulation of humic substance–Ca-montmorillonite complexes
journal, July 2006

Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations
journal, April 2020

Molecular Models for the Intercalation of Methane Hydrate Complexes in Montmorillonite Clay
journal, September 2004

  • Cygan, Randall T.; Guggenheim, Stephen; Koster van Groos, August F.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 39
  • DOI: 10.1021/jp037900x

Connecting the Molecular Scale to the Continuum Scale for Diffusion Processes in Smectite-Rich Porous Media
journal, March 2010

  • Bourg, Ian C.; Sposito, Garrison
  • Environmental Science & Technology, Vol. 44, Issue 6
  • DOI: 10.1021/es903645a

Enhanced interlayer trapping of a tetracycline antibiotic within montmorillonite layers in the presence of Ca and Mg
journal, February 2016

  • Aristilde, Ludmilla; Lanson, Bruno; Miéhé-Brendlé, Jocelyne
  • Journal of Colloid and Interface Science, Vol. 464
  • DOI: 10.1016/j.jcis.2015.11.027

P3M3DP—The three-dimensional periodic particle-particle/ particle-mesh program
journal, April 1980

Impact of Treatment Processes on the Removal of Perfluoroalkyl Acids from the Drinking Water Production Chain
journal, January 2012

  • Eschauzier, Christian; Beerendonk, Erwin; Scholte-Veenendaal, Petra
  • Environmental Science & Technology, Vol. 46, Issue 3
  • DOI: 10.1021/es201662b

Influence of Smectite Hydration and Swelling on Atrazine Sorption Behavior
journal, May 2005

  • Chappell, Mark A.; Laird, David A.; Thompson, Michael L.
  • Environmental Science & Technology, Vol. 39, Issue 9
  • DOI: 10.1021/es048942h

Effects of Monovalent Cations on the Competitive Adsorption of Perfluoroalkyl Acids by Kaolinite: Experimental Studies and Modeling
journal, December 2011

  • Xiao, Feng; Zhang, Xiangru; Penn, Lee
  • Environmental Science & Technology, Vol. 45, Issue 23
  • DOI: 10.1021/es202524y

Degradation and Removal Methods for Perfluoroalkyl and Polyfluoroalkyl Substances in Water
journal, September 2016

  • Merino, Nancy; Qu, Yan; Deeb, Rula A.
  • Environmental Engineering Science, Vol. 33, Issue 9
  • DOI: 10.1089/ees.2016.0233

Structures and mechanisms in clay nanopore trapping of structurally-different fluoroquinolone antimicrobials
journal, March 2018

  • Okaikue-Woodi, Fanny E. K.; Kelch, Sabrina E.; Schmidt, Michael P.
  • Journal of Colloid and Interface Science, Vol. 513
  • DOI: 10.1016/j.jcis.2017.11.020

Atomistic Prediction of Sorption Free Energies of Cationic Aromatic Amines on Montmorillonite: A Linear Interaction Energy Method
journal, June 2014

  • Samaraweera, Milinda; Jolin, William; Vasudevan, Dharni
  • Environmental Science & Technology Letters, Vol. 1, Issue 6
  • DOI: 10.1021/ez500136g

Molecular dynamics simulations of cesium adsorption on illite nanoparticles
journal, March 2017

  • Lammers, Laura N.; Bourg, Ian C.; Okumura, Masahiko
  • Journal of Colloid and Interface Science, Vol. 490
  • DOI: 10.1016/j.jcis.2016.11.084

Molecular Dynamics Simulations of the Standard Leonardite Humic Acid: Microscopic Analysis of the Structure and Dynamics
journal, April 2017

  • Petrov, Drazen; Tunega, Daniel; Gerzabek, Martin H.
  • Environmental Science & Technology, Vol. 51, Issue 10
  • DOI: 10.1021/acs.est.7b00266

Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces
journal, May 2019

  • Willemsen, Jennifer A. R.; Myneni, Satish C. B.; Bourg, Ian C.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 22
  • DOI: 10.1021/acs.jpcc.9b01864

Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004

  • Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 4
  • DOI: 10.1021/jp0363287

Detection of Poly- and Perfluoroalkyl Substances (PFASs) in U.S. Drinking Water Linked to Industrial Sites, Military Fire Training Areas, and Wastewater Treatment Plants
journal, August 2016

  • Hu, Xindi C.; Andrews, David Q.; Lindstrom, Andrew B.
  • Environmental Science & Technology Letters, Vol. 3, Issue 10
  • DOI: 10.1021/acs.estlett.6b00260

Effects of salinity and organic matter on the partitioning of perfluoroalkyl acid (PFAs) to clay particles
journal, January 2011

  • Jeon, Junho; Kannan, Kurunthachalam; Lim, Byung J.
  • Journal of Environmental Monitoring, Vol. 13, Issue 6
  • DOI: 10.1039/c0em00791a

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

Remediation of poly- and perfluoroalkyl substances (PFAS) contaminated soils – To mobilize or to immobilize or to degrade?
journal, January 2021

Molecular origins of fluorocarbon hydrophobicity
journal, July 2010

  • Dalvi, V. H.; Rossky, P. J.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 31
  • DOI: 10.1073/pnas.0915169107

Cohort Mortality Study of Workers Exposed to Perfluorooctanoic Acid
journal, October 2012

  • Steenland, K.; Woskie, S.
  • American Journal of Epidemiology, Vol. 176, Issue 10
  • DOI: 10.1093/aje/kws171

Polymer-clay composite geomedia for sorptive removal of trace organic compounds and metals in urban stormwater
journal, June 2019

Polyfluorinated Compounds: Past, Present, and Future
journal, October 2011

  • Lindstrom, Andrew B.; Strynar, Mark J.; Libelo, E. Laurence
  • Environmental Science & Technology, Vol. 45, Issue 19
  • DOI: 10.1021/es2011622

Surface geochemistry of the clay minerals
journal, March 1999

  • Sposito, G.; Skipper, N. T.; Sutton, R.
  • Proceedings of the National Academy of Sciences, Vol. 96, Issue 7
  • DOI: 10.1073/pnas.96.7.3358

The contentious nature of soil organic matter
journal, November 2015

Anionic Polysaccharide Sorption by Clay Minerals
journal, July 2005

  • Dontsova, Katerina M.; Bigham, Jerry M.
  • Soil Science Society of America Journal, Vol. 69, Issue 4
  • DOI: 10.2136/sssaj2004.0203

Behavior and Fate of PFOA and PFOS in Sandy Aquifer Sediment
journal, May 2012

Subsurface Transport Potential of Perfluoroalkyl Acids at Aqueous Film-Forming Foam (AFFF)-Impacted Sites
journal, April 2013

  • Guelfo, Jennifer L.; Higgins, Christopher P.
  • Environmental Science & Technology, Vol. 47, Issue 9
  • DOI: 10.1021/es3048043

Mechanisms for the Adsorption of Substituted Nitrobenzenes by Smectite Clays
journal, November 2001

  • Boyd, Stephen A.; Sheng, Guangyao; Teppen, Brian J.
  • Environmental Science & Technology, Vol. 35, Issue 21
  • DOI: 10.1021/es010663w

Polyfluoroalkyl Chemicals in the U.S. Population: Data from the National Health and Nutrition Examination Survey (NHANES) 2003–2004 and Comparisons with NHANES 1999–2000
journal, November 2007

  • Calafat, Antonia M.; Wong, Lee-Yang; Kuklenyik, Zsuzsanna
  • Environmental Health Perspectives, Vol. 115, Issue 11
  • DOI: 10.1289/ehp.10598

Perfluorinated compounds – Exposure assessment for the general population in western countries
journal, May 2009

  • Fromme, Hermann; Tittlemier, Sheryl A.; Völkel, Wolfgang
  • International Journal of Hygiene and Environmental Health, Vol. 212, Issue 3
  • DOI: 10.1016/j.ijheh.2008.04.007

Modeling Tetracycline Antibiotic Sorption to Clays
journal, January 2004

  • Figueroa, Raquel A.; Leonard, Allison; MacKay, Allison A.
  • Environmental Science & Technology, Vol. 38, Issue 2
  • DOI: 10.1021/es0342087

Tracking the Pathways of Human Exposure to Perfluorocarboxylates
journal, August 2009

  • Vestergren, Robin; Cousins, Ian T.
  • Environmental Science & Technology, Vol. 43, Issue 15
  • DOI: 10.1021/es900228k

Ion-water interaction potentials derived from free energy perturbation simulations
journal, October 1990

Perfluorinated Chemicals and Fetal Growth: A Study within the Danish National Birth Cohort
journal, November 2007

  • Fei, Chunyuan; McLaughlin, Joseph K.; Tarone, Robert E.
  • Environmental Health Perspectives, Vol. 115, Issue 11
  • DOI: 10.1289/ehp.10506

The Adsorption of Perfluorooctane Sulfonate onto Sand, Clay, and Iron Oxide Surfaces
journal, July 2007

  • Johnson, Ramona L.; Anschutz, Amy J.; Smolen, Jean M.
  • Journal of Chemical & Engineering Data, Vol. 52, Issue 4
  • DOI: 10.1021/je060285g

Interactions of Oxytetracycline with a Smectite Clay: A Spectroscopic Study with Molecular Simulations
journal, October 2010

  • Aristilde, Ludmilla; Marichal, Claire; Miéhé-Brendlé, Jocelyne
  • Environmental Science & Technology, Vol. 44, Issue 20
  • DOI: 10.1021/es102136y

Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions
journal, August 2011

Organic Pollutant Sorption in Aquatic Systems
journal, June 1984

Specific Adsorption of Nitroaromatic Explosives and Pesticides to Clay Minerals
journal, January 1996

  • Haderlein, Stefan B.; Weissmahr, Kenneth W.; Schwarzenbach, René P.
  • Environmental Science & Technology, Vol. 30, Issue 2
  • DOI: 10.1021/es9503701

The retention of organic matter in soils
journal, February 1988

Mechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study
journal, July 1995

  • Dang, Liem X.
  • Journal of the American Chemical Society, Vol. 117, Issue 26
  • DOI: 10.1021/ja00131a018

Mechanisms of pore water organic matter adsorption to montmorillonite
journal, August 2000

Using collective variables to drive molecular dynamics simulations
journal, December 2013

Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature
journal, December 2013

  • Holmboe, Michael; Bourg, Ian C.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 2
  • DOI: 10.1021/jp408884g

Sorption of Perfluorinated Surfactants on Sediments †
journal, December 2006

  • Higgins, Christopher P.; Luthy, Richard G.
  • Environmental Science & Technology, Vol. 40, Issue 23
  • DOI: 10.1021/es061000n

Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components
journal, March 2015

Sorption of Non-ionic Aromatic Organics to Mineral Micropores: Interactive Effect of Cation Hydration and Mineral Charge Density
journal, February 2019

  • Hu, Erdan; Zhao, Xinglei; Pan, Shangyue
  • Environmental Science & Technology, Vol. 53, Issue 6
  • DOI: 10.1021/acs.est.9b00145

Molecular-Scale Investigations Reveal Noncovalent Bonding Underlying the Adsorption of Environmental DNA on Mica
journal, September 2019

  • Zhai, Hang; Wang, Lijun; Putnis, Christine V.
  • Environmental Science & Technology, Vol. 53, Issue 19
  • DOI: 10.1021/acs.est.9b04064

Atomistic Modeling of the Sorption Free Energy of Dioxins at Clay–Water Interfaces
journal, November 2013

  • Shapley, Thomas V.; Molinari, Marco; Zhu, Runliang
  • The Journal of Physical Chemistry C, Vol. 117, Issue 47
  • DOI: 10.1021/jp410173t

Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions
journal, February 2006

  • Ensing, Bernd; De Vivo, Marco; Liu, Zhiwei
  • Accounts of Chemical Research, Vol. 39, Issue 2
  • DOI: 10.1021/ar040198i

Association between Prenatal Exposure to PFAS and Fetal Sex Hormones: Are the Short-Chain PFAS Safer?
journal, June 2020

Effect of solution chemistry on the adsorption of perfluorooctane sulfonate onto mineral surfaces
journal, April 2010

Developmental Exposures to Perfluoroalkyl Substances (PFASs): An Update of Associated Health Outcomes
journal, March 2018

  • Liew, Zeyan; Goudarzi, Houman; Oulhote, Youssef
  • Current Environmental Health Reports, Vol. 5, Issue 1
  • DOI: 10.1007/s40572-018-0173-4

Prenatal Exposure to Perfluorooctanoate (PFOA) and Perfluorooctanesulfonate (PFOS) and Maternally Reported Developmental Milestones in Infancy
journal, October 2008

  • Fei, Chunyuan; McLaughlin, Joseph K.; Lipworth, Loren
  • Environmental Health Perspectives, Vol. 116, Issue 10
  • DOI: 10.1289/ehp.11277

Escaping free-energy minima
journal, September 2002

  • Laio, A.; Parrinello, M.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
  • DOI: 10.1073/pnas.202427399

Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays
journal, January 2015

  • Zhou, Qing; Zhu, Runliang; Parker, Stephen C.
  • RSC Advances, Vol. 5, Issue 58
  • DOI: 10.1039/C5RA05998D

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions
journal, October 2004

  • Canongia Lopes, José N.; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 43
  • DOI: 10.1021/jp0476545

VMD: Visual molecular dynamics
journal, February 1996

    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: