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Fundamental and Computational Sciences Directorate

Staff information

Liem Dang

Chemical Physics & Analysis
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352


Liem X. Dang was born in Hue, Vietnam. He came to the US in 1975 as a Vietnamese refugee. He received his B.S. with Honors in Chemistry with a minor in Mathematics in 1980 from Florida Institute of Technology and his Ph.D. in Physical Chemistry in 1985 from the University of California, Irvine, under the guidance of Professor Max Wolfsberg. Liem X. Dang is currently a Chief Scientist at the Pacific Northwest National Laboratory. He is an Adjuncted Professor in the Chemical Engineer Department at The University of Queensland, Brisbane, Australia. He is a fellow of the American Association for the Advancement of Science, American Physical Society, and is on the editorial board for the Journal of Physical Chemistry.

Research Interests

  • Development and use of molecular dynamics computer simulation techniques to study molecular complex systems.

Education and Credentials

  • B.S. with Honors in Chemistry with a minor in Mathematics in 1980 from Florida Institute of Technology
  • Ph.D. in Physical Chemistry in 1985 from the University of California, Irvine, under the guidance of Professor Max Wolfsberg

Affiliations and Professional Service

Awards and Recognitions

PNNL Publications


  • Jin J, LX Dang, and JD Miller. 2018. "Molecular dynamics simulations study of nano bubble attachment at hydrophobic surfaces." Physicochemical Problems of Mineral Processing 54(1):89-101.  doi:10.5277/ppmp1821


  • Dang LX, GK Schenter, and CD Wick. 2017. "Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface." Journal of Physical Chemistry C 121(18):10018-10026.  doi:10.1021/acs.jpcc.7b02223
  • Dang LX, QT Vo, M Nilsson, and HD Nguyen. 2017. "Rate Theory on Water Exchange in Aqueous Uranyl Ion." Chemical Physics Letters 671:58-62.  doi:10.1016/j.cplett.2017.01.020
  • Chang TM, and LX Dang. 2017. "Li+ Solvation and Kinetics of Li+-BF4-/PF6- Ion Pairs in Ethylene Carbonate. A Molecular Dynamics Study with Classical Rate Theories." Journal of Chemical Physics 147(16):161709.  doi:10.1063/1.4991565
  • Nguyen NN, AV Nguyen, and LX Dang. 2017. "The Inhibition of Methane Hydrate Formation by Water Alignment underneath Surface Adsorption of Surfactants." Fuel 197:488-496.  doi:10.1016/j.fuel.2017.02.061
  • Nguyen NN, AV Nguyen, KM Steel, LX Dang, and M Galib. 2017. "Interfacial Gas Enrichment at Hydrophobic Surfaces and the Origin of Promotion of Gas Hydrate Formation by Hydrophobic Solid Particles." Journal of Physical Chemistry C 121(7):3830-3840.  doi:10.1021/acs.jpcc.6b07136


  • Dang LX, and GK Schenter. 2016. "Solvent Exchange in Liquid Methanol and Rate Theory." Chemical Physics Letters 643:142-148.  doi:10.1016/j.cplett.2015.10.045
  • Dang LX, and TM Chang. 2016. "Rate Theory of Solvent Exchange and Kinetics of Li+-BF4-/PF6- Ion Pairs in Acetonitrile." Journal of Chemical Physics 145(9):094502.  doi:10.1063/1.4961904
  • Roy S, and LX Dang. 2016. "Computer simulation of methanol exchange dynamics around cations and anions." Journal of Physical Chemistry B 120(8):1440-1445.  doi:10.1021/acs.jpcb.5b04174
  • Nguyen NN, AV Nguyen, KT Nguyen, L Rintoul, and LX Dang. 2016. "Unexpected Inhibition of CO2 gas hydrate formation in dilute TBAB solutions and the critical role of interfacial water structure." Fuel 185:517-523.  doi:10.1016/j.fuel.2016.08.006
  • Vo QN, LX Dang, M Nilsson, and HD Nguyen. 2016. "Quantifying Dimer and Trimer Formation by Tri-n-butyl Phosphates in n-Dodecane: Molecular Dynamics Simulations." Journal of Physical Chemistry B 120(28):6985-6994.  doi:10.1021/acs.jpcb.6b02924


  • Annapureddy HVR, SK Nune, RK Motkuri, BP McGrail, and LX Dang. 2015. "A Combined Experimental and Computational Study on the Stability of Nanofluids Containing Metal Organic Frameworks." Journal of Physical Chemistry B 119(29):8992-8999.  doi:10.1021/jp5079086
  • Roy S, and LX Dang. 2015. "Water exchange dynamics around H3O+ and OH- ions." Chemical Physics Letters 628:30-34.  doi:10.1016/j.cplett.2015.04.002
  • Fernandez CA, SK Nune, HV Annapureddy, LX Dang, BP McGrail, F Zheng, E Polikarpov, DL King, CJ Freeman, and KP Brooks. 2015. "Hydrophobic and moisture-stable metal-organic frameworks." Dalton Transactions 44(30):13490 - 13497.  doi:10.1039/C5DT00606F
  • Jin J, JD Miller, LX Dang, and CD Wick. 2015. "Effect of Cu2+ Activation on Interfacial Water Structure at the Sphalerite Surface as Studied by Molecular Dynamics Simulation." International Journal of Mineral Processing 145:66-76.  doi:10.1016/j.minpro.2015.07.001
  • Jin J, JD Miller, LX Dang, and CD Wick. 2015. "Effect of Surface Oxidation on Interfacial Water Structure at a Pyrite (100) Surface as Studied by Molecular Dynamics Simulation." International Journal of Mineral Processing 139:64-76.  doi:10.1016/j.minpro.2015.04.006
  • Motkuri RK, PK Thallapally, HV Annapureddy, LX Dang, R Krishna, SK Nune, CA Fernandez, J Liu, and BP McGrail. 2015. "Separation of polar compounds using a flexible metal-organic framework." Chemical Communications 51(40):8421-8424.  doi:10.1039/c5cc00113g
  • Nune SK, PK Thallapally, BP McGrail, HV Annapureddy, LX Dang, D Mei, NK Karri, KJ Alvine, MJ Olszta, BW Arey, and A Dohnalkova. 2015. "Adsorption Kinetics in Nanoscale Porous Coordination Polymers ." ACS Applied Materials & Interfaces 7(39):21712-21716.  doi:10.1021/acsami.5b04109
  • Vo QN, C Hawkins, LX Dang, M Nilsson, and HD Nguyen. 2015. "Computational Study of Molecular Structure and Self-Association of Tri-n-butyl Phosphates in n-Dodecane." Journal of Physical Chemistry B 119(4):1588-1597.  doi:10.1021/jp510365c
  • Wilkins DM, D Manolopoulos, and LX Dang. 2015. "Nuclear quantum effects in water exchange around lithium and fluoride ions." Journal of Chemical Physics 142(6):Article No. 064509.  doi:10.1063/1.4907554


  • Annapureddy HV, and LX Dang. 2014. "Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations." Journal of Physical Chemistry B 118(30):8917-8927.  doi:10.1021/jp502922c
  • Annapureddy HV, and LX Dang. 2014. "Water Exchange Rates and Molecular Mechanism around Aqueous Halide Ions." Journal of Physical Chemistry B 118(28):7886-7891.  doi:10.1021/jp500402j
  • Dang LX. 2014. "Computational Studies of Water-Exchange Rates around Aqueous Mg2+ and Be2+." Journal of Physical Chemistry C 118(50):29028-29033.  doi:10.1021/jp503243x
  • Annapureddy HV, RK Motkuri, PT Nguyen, TB Truong, PK Thallapally, BP McGrail, and LX Dang. 2014. "Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases." Molecular Simulation 40(7-9):571-584.  doi:10.1080/08927022.2013.829224
  • Chang TM, and LX Dang. 2014. "Computational Studies of [Bmim][PF6]/n-Alcohol Interfaces with Many-Body Potentials ." Journal of Physical Chemistry A 118(35):7186-7193.  doi:10.1021/jp405910k
  • Fernandez CA, PF Martin, HT Schaef, ME Bowden, PK Thallapally, LX Dang, W Xu, X Chen, and BP McGrail. 2014. "An Electrically Switchable Metal-Organic Framework." Scientific Reports 12(3):Article No. 6114 .  doi:10.1038/srep06114
  • Jin J, JD Miller, and LX Dang. 2014. "Molecular Dynamics Simulation and Analysis of Interfacial Water at Selected Sulfide Mineral Surfaces under Anaerobic Conditions." International Journal of Mineral Processing 128:55-67.  doi:10.1016/j.minpro.2014.03.001
  • Motkuri RK, HV Annapureddy, M Vijayakumar, HT Schaef, PF Martin, BP McGrail, LX Dang, R Krishna, and PK Thallapally. 2014. "Fluorocarbon Adsorption in Hierarchical Porous Frameworks." Nature Communications 5:Article No. 4368.  doi:10.1038/ncomms5368
  • Nguyen VT, PT Nguyen, LX Dang, D Mei, CD Wick, and DD Do. 2014. "A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study." Molecular Simulation 40(14):1113-1124.  doi:10.1080/08927022.2013.848280


  • Annapureddy HV, and LX Dang. 2013. "Pairing mechanism among ionic liquid ions in aqueous solutions. A molecular dynamics study." Journal of Physical Chemistry B 117(28):8555-8560.  doi:10.1021/jp404839w
  • Dang LX, and HV Annapureddy. 2013. "Computational Studies of Water Exchange around Aqueous Li+ with Polarizable Potential Models." Journal of Chemical Physics 139(8):084506.  doi:10.1063/1.4819135
  • Dang LX, X Sun, B Ginovska-Pangovska, HV Annapureddy, and TB Truong. 2013. "Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations." Faraday Discussions 160(0):151-160.  doi:10.1039/c2fd20093g
  • McGrail BP, PK Thallapally, J Blanchard, SK Nune, JWJ Jenks, and LX Dang. 2013. "Metal-Organic Heat Carrier Nanofluids." Nano Energy 2(5):845-855.  doi:10.1016/j.nanoen.2013.02.007


  • Annapureddy HV, and LX Dang. 2012. "Molecular Mechanism of Specific Ion Interactions Between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study." Journal of Physical Chemistry B 116(25):7492-7498.  doi:10.1021/jp301859z
  • Annapureddy HV, and LX Dang. 2012. "Molecular Mechanism of the Adsorption Process of an Iodide Anion into Liquid-Vapor Interfaces of Water-Methanol Mixtures." Journal of Chemical Physics 137(21):Article No. 214705.  doi:10.1063/1.4769293
  • Dang LX, and TM Chang. 2012. "Molecular mechanism of gas adsorption into ionic liquids: A molecular dynamics study." The Journal of Physical Chemistry Letters 3(2):175-181.  doi:10.1021/jz2011786
  • Dang LX, BT Truong, and B Ginovska-Pangovska. 2012. "Note: Interionic Potentials of Mean Force for Ca2+-Cl- in Polarizable Water." Journal of Chemical Physics 136(12):Article No. 126101.  doi:10.1063/1.3697840
  • Dang LX, GK Schenter, TM Chang, SM Kathmann, and T Autrey. 2012. "Role of Solvents on the Thermodynamics and Kinetics of Forming Frustrated Lewis Pairs." Journal of Physical Chemistry Letters 3(22):3312-3319.  doi:10.1021/jz301533a
  • Dang LX, HV Annapureddy, X Sun, PK Thallapally, and BP McGrail. 2012. "Understanding nanofluid stability through molecular simulation." Chemical Physics Letters 551:115-120.  doi:10.1016/j.cplett.2012.09.025
  • Nguyen PT, VT Nguyen, HV Annapureddy, LX Dang, and DD Do. 2012. "Thermodynamics and Kinetics of Na+/K+-Formate Ion Pairs Association in Polarizable Water: A Molecular Dynamics Study." Chemical Physics Letters 554:90-95.  doi:10.1016/j.cplett.2012.10.049
  • Peng T, AV Nguyen, H Peng, and LX Dang. 2012. "A Quantitative Analysis of Aqueous Nanofilm Rupture by Molecular Dynamic Simulation." Journal of Physical Chemistry B 116(3):1035-1042.  doi:10.1021/jp208896y
  • Peng T, TM Chang, X Sun, AV Nguyen, and LX Dang. 2012. "Development of ions-TIP4P-Ew force fields for molecular processes in bulk and at the aqueous interface using molecular simulations ." Journal of Molecular Liquids 173:47-54.  doi:10.1016/j.molliq.2012.05.023


  • Sun X, CD Wick, and LX Dang. 2011. "Computational study of ion distributions at the air/liquid methanol interface ." Journal of Physical Chemistry A 115(23):5767-5773.  doi:10.1021/jp107563e
  • Sun X, CD Wick, PK Thallapally, BP McGrail, and LX Dang. 2011. "Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp)." Journal of Physical Chemistry B 115(12):2842-2849.  doi:10.1021/jp1115299
  • Sun X, CD Wick, PK Thallapally, BP McGrail, and LX Dang. 2011. "Molecular mechanism of hydrocarbons binding to the metal-organic framework." Chemical Physics Letters 501(4-6):455-460.  doi:10.1016/j.cplett.2010.11.070
  • Wick CD, and LX Dang. 2011. "Anion Effects on Interfacial Absorption of Gases in Ionic Liquids. A Molecular Dynamics Study." Journal of Physical Chemistry B 115(21):6964-6970.  doi:10.1021/jp201113c


  • Baer M, CJ Mundy, TM Chang, FM Tao, and LX Dang. 2010. "Interpreting Vibrational Sum-frequency Spectra of Sulfur Dioxide at the Air/Water Interface: A Comprehensive Molecular Dynamics Study." Journal of Physical Chemistry B 114(21):7245-7249.  doi:10.1021/jp100310s
  • Chang TM, LX Dang, R Devanathan, and M Dupuis. 2010. "Structure and Dynamics of N, N-diethyl-N-methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations." Journal of Physical Chemistry A 114(48):12764-12774.  doi:10.1021/jp108189z
  • Daschbach JL, X Sun, PK Thallapally, BP McGrail, and LX Dang. 2010. "Grand Canonical Monte Carlo studies of CO2 and CH4 adsorption in p-tert-butylcalix[4]arene." Journal of Physical Chemistry B 114(17):5764-5768. 
  • Fulton JL, GK Schenter, M Baer, CJ Mundy, LX Dang, and M Balasubramanian. 2010. "Probing the hydration structure of polarizable halides: a multi-edge XAFS and molecular dynamics study of the iodide anion." Journal of Physical Chemistry B 114(40):12926-12937.  doi:10.1021/jp106378p
  • Glezakou VA, RJ Rousseau, LX Dang, and BP McGrail. 2010. "'Structure, Dynamics and Vibrational Spectrum of Supercritical CO2/H2O Mixtures from Ab Initio Molecular Dynamics as a Function of Water Cluster Formation." Physical Chemistry Chemical Physics. PCCP 12(31):8759-8771.  doi:10.1039/B923306G
  • Wick CD, and LX Dang. 2010. "Computational investigation of the influence of organic-aqueous interfaces on NaCl dissociation dynamics." Journal of Chemical Physics 132(4):Art. No. 044702.  doi:10.1063/1.3299279
  • Wick CD, and LX Dang. 2010. "The behavior of NaOH at the air-water interface, a computational study." Journal of Chemical Physics 133(2):Article number: 024705. 
  • Wick CD, TM Chang, and LX Dang. 2010. "Molecular mechanism of CO2 and SO2 molecules binding to the air/liquid interface of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid: A Molecular dynamics study with polarizable potential models." Journal of Physical Chemistry B 114(46):14965-14971.  doi:10.1021/jp106768y


  • Dang LX, and CD Wick. 2009. "Investigating hydroxide anion interfacial activity by classical and multi-state empirical valence bond molecular dynamics simulations." Journal of Physical Chemistry A 113(22):6356-6364. 
  • Glezakou VA, LX Dang, and BP McGrail. 2009. "Spontaneous activation of CO2 and possible corrosion pathways on the low-index Iron surface Fe(100)." Journal of Physical Chemistry C 113(9):3691-3696. 
  • Sun X, and LX Dang. 2009. "Computational studies of aqueous interfaces of RbBr salt solutions ." Journal of Chemical Physics 130(12):Article no. 124709.  doi:10.1063/1.3096916
  • Sun X, CD Wick, and LX Dang. 2009. "Computational studies of aqueous interfaces of SrCl2 salt solutions ." Journal of Physical Chemistry B 113(42):13993-13997. 
  • Sun X, TM Chang, Y Cao, S Niwayama, WL Hase, and LX Dang. 2009. "Solvation of Dimethyl Succinate in a Sodium Hydroxide Aqueous Solution. A Computational Study." Journal of Physical Chemistry B 113(18):6473-6477. 
  • Chang TM, and LX Dang. 2009. "Computational Studies of Structures and Dynamics of 1, 3-Dimethylimidazolim Salt Liquid and their Interfaces Using Polarizable Potential Models ." Journal of Physical Chemistry A 113(10):2127-2135.  doi:10.1021/jp809132w
  • Daschbach JL, X Sun, TM Chang, PK Thallapally, BP McGrail, and LX Dang. 2009. "Computational studies of load-dependent guest dynamics and free energies of inclusion for CO2 in low-density p-tert-butylcalix[4]arene at loadings up to 2:1 ." Journal of Physical Chemistry A 113(14):3369-3374.  doi:10.1021/jp808490g
  • McGrail BP, HT Schaef, VA Glezakou, LX Dang, and AT Owen. 2009. "Water Reactivity in the Liquid and Supercritical CO2 Phase: Has Half the Story Been Neglected?" Energy Procedia 1(1):3415-3419.  doi:10.1016/j.egypro.2009.02.131
  • Sun X, S Yoo, SS Xantheas, and LX Dang. 2009. "The Reorientation Mechanism of Hydroxide Ions in Water: A Molecular Dynamics Study." Chemical Physics Letters 481(1-3):9-16. 


  • Wick CD, and LX Dang. 2008. "Molecular Dynamics Study of Ion Transfer and Distribution at the Interface of Water and 1,2-Dichloroethane (Letter)." Journal of Physical Chemistry C 112(3):647-649.  doi:10.1021/jp076608c
  • Chang TM, and LX Dang. 2008. "Computational studies of liquid water and diluted water in carbon tetrachloride." Journal of Physical Chemistry A 112(8):1694-1700.  doi:10.1021/jp711092v
  • Daschbach JL, PK Thallapally, BP McGrail, and LX Dang. 2008. "Dynamics and free energies of CH4 and CO2 in the molecular solid of the p-tert-butylcalix[4]arene." Chemical Physics Letters 453(4-6):123-128.  doi:10.1016/j.cplett.2008.01.031
  • Wick CD, and LX Dang. 2008. "Recent advances in understanding transfer ions across aqueous interfaces." Chemical Physics Letters 458(1-3):1-5.  doi:10.1016/j.cplett.2008.03.097


  • Wick CD, and LX Dang. 2007. "Hydroxyl radical transfer between interface and bulk from transition path sampling ." Chemical Physics Letters 444(1-3):66-70.  doi:10.1016/j.cplett.2007.06.121
  • Wick CD, and LX Dang. 2007. "Molecular Mechanism of Transporting a Polarizable Iodide Anion Across the Water-CCl4 Liquid/Liquid Interface ." Journal of Chemical Physics 126(13):, doi:10.1063/1.2717164
  • Wick CD, IFW Kuo, CJ Mundy, and LX Dang. 2007. "The Effect of Polarizability for the Understanding the Molecular Structure of Aqueous Interfaces." Journal of Chemical Theory and Computation 3(6):2002-2010.  doi:10.1021/ct700098z
  • Cwiklik L, G Andersson, LX Dang, and P Jungwirth. 2007. "Segregation of inorganic ions at surfaces of polar nonaqueous liquids." Chemphyschem 8(10):1457-1463. 
  • Daschbach JL, PK Thallapally, JL Atwood, BP McGrail, and LX Dang. 2007. "Free energies of CO2/H-2 capture by p-tert-butylcalix[4]arene. A molecular dynamics study." Journal of Chemical Physics 127(10):Art. No. 104702. 
  • Hofft O, U Kahnert, S Bahr, V Kempter, P Jungwirth, and LX Dang. 2007. "Segregation of salt ions at amorphous solid and liquid surfaces." In Physics and Chemistry of Ice: Proceedings of the 11th International Conference on the Physics and Chemistry of Ice, vol. 311, ed. W. Kuhs, pp. 217-224.  RSC Publishing, London, United Kingdom. 
  • Thomas JL, M Roeselova, LX Dang, and DJ Tobias. 2007. "Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate." Journal of Physical Chemistry A 111(16):3091-3098.  doi:10.1021/jp0683972


  • Dang LX, TM Chang, M Roeselova, BC Garrett, and DJ Tobias. 2006. "On NO3-H2O interactions in aqueous solutions and at interfaces." Journal of Chemical Physics 124(6):066101 (3).  doi:10:1063/1.2171375
  • Wick CD, and LX Dang. 2006. "Computational observation of enhanced solvation of the hydroxyl radical with increased NaCl concentration." Journal of Physical Chemistry B 110(18):8917-8920.  doi:10.1021/jp061221f
  • Wick CD, and LX Dang. 2006. "Distribution, structure, and dynamics of cesium and iodide ions at the H2O-CCl4 and H2O-vapor interfaces." Journal of Physical Chemistry B 110(13):6824-6831.  doi:10.1021/jp055427c
  • Wick CD, LX Dang, and P Jungwirth. 2006. "Simulated Surface Potentials at the Vapor-Water Interface for the KCl Aqueous Electrolyte Solution." Journal of Chemical Physics 125(2):NIL_312-NIL_315 .  doi:10.1063/1.2218840
  • Chang TM, and LX Dang. 2006. "Recent Advances in molecular simulations of ion solvation at liquid interfaces." Chemical Reviews 106(4):1305-1322.  doi:10.1021/cr0403640
  • Dang LX, GK Schenter, VA Glezakou, and JL Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110(47):23644-23654. 
  • Daschbach JL, TM Chang, LR Corrales, LX Dang, and BP McGrail. 2006. "Molecular mechanisms of hydrogen loaded B-hydroquinone clathrate." Journal of Physical Chemistry B 110(35):17291-17295.  doi:10.1021/jp062691c S1520-6106(06)02691-5
  • Francisco JS, SM Kathmann, GK Schenter, LX Dang, SS Xantheas, BC Garrett, S Du, DA Dixon, R Bianco, S Wang, JT Hynes, A Morita, and KA Peterson. 2006. A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the TropospherePNNL-15772, Pacific Northwest National Laboratory, Richland, WA. 
  • Glezakou VA, Y Chen, JL Fulton, GK Schenter, and LX Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115(2-3):86-99.  doi:10.1007/s00214-005-0054-4
  • Hofft O, A Borodin, U Kahnert, V Kempter, LX Dang, and P Jungwirth. 2006. "Surface segregation of dissolved salt ions." Journal of Physical Chemistry B 110(24):11971-11976.  doi:10.1021/jp061437h


  • Wick CD, and LX Dang. 2005. "Diffusion at the liquid-vapor interface of an aqueous ionic solution utilizing a dual simulation technique." Journal of Physical Chemistry B 109(32):15574-15579.  doi:10.1021/jp051226x
  • Wick CD, and LX Dang. 2005. "Investigating Pressure Effects on Structural and Dynamical Properties of Liquid Methanol with Many-Body Interactions." Journal of Chemical Physics 123(18):Art No. 184503.  doi:10.1063/1.2039079
  • Chang TM, and LX Dang. 2005. "Liquid-Vapor Interface of Methanol-Water Mixtures: A Molecular Dynamics Study." Journal of Physical Chemistry B 109(12):5759-5765. 
  • Mucha M, T Frigato, L Levering, HC Allen, DJ Tobias, LX Dang, and P Jungwirth. 2005. "A unified molecular picture of the surfaces of aqueous acid, base, and salt solutions." Journal of Physical Chemistry B 109(16):7617-7623. 
  • Vieceli JS, M Roeselova, N Potter, LX Dang, BC Garrett, and DJ Tobias. 2005. "Molecular dynamics simulations of atmospheric oxidants at the air--water interface:Solvation and Accommodation of OH and O3." Journal of Physical Chemistry B 109(33):15876-15892. 


  • Dang LX, and BC Garrett. 2004. " Molecular mechanism of water and ammonia uptake by the liquid/vapor interface of water ." Chemical Physics Letters 385(3-4):309-313. 
  • Dang LX. 2004. "Ions at the liquid/vapor interface of methanol." Journal of Physical Chemistry A 108(42):9014-17. 
  • Roeselova M, JS Vieceli, LX Dang, BC Garrett, and DJ Tobias. 2004. "Hydroxyl radical at the air-water interface." Journal of the American Chemical Society 126(50):16308-16309. 


  • Dang LX, and TM Chang. 2003. "Many-body interactions in liquid methanol and its liquid/vapor interface: A molecular dynamics study." Journal of Chemical Physics 119(18):9851-9857. 
  • Dang LX, GK Schenter, and JL Fulton. 2003. "EXAFS spectra of the dilute solutions of Ca2+ and Sr2+ in water and methanol ." Journal of Physical Chemistry B 107(50):14119-14123. 
  • Dang LX. 2003. "Solvation of the hydronium ion at the water liquid/vapor interface ." Journal of Chemical Physics 119(12):6351-6353. 
  • Chang TM, and LX Dang. 2003. "On rotational dynamics of an NH4+ ion in water." Journal of Chemical Physics 118(19):8813-8820. 


  • Dang LX, TM Chang, and AZ Panagiotopoulos. 2002. "Gibbs ensemble Monte Carlo simulations of coexistence properties of a polarizable potential model of water." Journal of Chemical Physics 117(7):3522-3523. 
  • Dang LX. 2002. "Computational Study of ions binding to the liquid interface of water." Journal of Physical Chemistry B 106(40):10388-10394. 
  • Garrett BC, R Bianco, LX Dang, DA Dixon, M Dupuis, J Francisco, B Gertner, JT Hynes, SM Kathmann, TJ Lee, A Morita, KA Peterson, GK Schenter, JH Seinfeld, and SS Xantheas. 2002. A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the TropospherePNNL-14009, Pacific Northwest National Laboratory, Richland, WA. 


  • Dang LX, and TM Chang. 2001. "Molecular mechanism of ion binding to the liquid/vapor interface of water." Journal of Physical Chemistry B 106(2):235-238. 
  • Dang LX. 2001. "A Mechanism for Ion Transport Across the Water/Dichloromethane Interface: A Molecular Dynamics Study Using Polarizable Potential Models." Journal of Physical Chemistry B 105(4):804-809. 
  • Koneshan S, J Rasaiah, and LX Dang. 2001. "Computer Simulation Studies Aqueous Solutions at Ambient and Supercritical Conditions Using Effective Pair Potential and Polarizable Potential Models for Water." Journal of Chemical Physics 114(17):7544-7555. 


  • Dang LX, and DF Feller. 2000. "Molecular Dynamics Study of Water-Benzene Interactions at the Liquid/Vapor Interface of Water." Journal of Physical Chemistry B 104(18):4403-4407. 
  • Dang LX. 2000. "Molecular Dynamics Study of Benzene-Benzene and Benzene- Potassium Ion Interactions Using Polarizable Potential Models." Journal of Chemical Physics 113(1):266-273. 


  • Dang LX. 1999. "Characterization of Water Octamer, Nanomer, Decamer and Iodine-water Interactions using Molecular Dynamics Techiniques." Journal of Chemical Physics 110(3):1526-1532. 
  • Dang LX. 1999. "Computer Simulation Studies of Ion Transport Across a Liquid/Liquid Interface." Journal of Chemical Physics 103(39):8195-8200. 
  • Dang LX. 1999. "Intermolecular Interactions of liquid dichloromethane and Equilibrium Properties of Liquid-Vapor and Liquid-Liquid Interfaces: A Molecular Dynamics Study." Journal of Chemical Physics 110(20):10113-10122. 
  • Chang TM, and LX Dang. 1999. "Detailed Study of Potassium Solvation Using Molecular Dynamics Techniques." Journal of Physical Chemistry B 103(22):4714-4720. 


  • Chang TM, and LX Dang. 1998. ""Mass Transfer Across the CCl4-H2O Liquid/Liquid Interface with Polarizable Potential Models"." In Recent Research Developments in Physical Chemistry, vol. 2, ed. S G Pandalai, pp. 867-888.  Transworld Research Network, Trivandrum, India. 
  • Schenter GK, BC Garrett, H Gai, and LX Dang. 1998. "Comparison of Classical and Quantum Statistical Mechanical Simulations of Aqueous Ionic Clusters." In Advances in Classical Trajectory Methods, Volume 3: Comparisons of classical and quantum dynamics , ed. William L. Hase, pp. 1-33.  JAI Press, Inc., Stamford, CT. 

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