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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


  • 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
  • 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 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
  • 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
  • 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
  • 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
  • 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
  • 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. 
  • 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, 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, 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. 
  • 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. 


  • 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


  • 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. 


  • 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
  • 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. 
  • 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


  • 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. 
  • 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. 







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