Home    People    Research    Publications    Presentations    Annual Report

Graduate Program
Admission


Quantum
Public Lecture


Colloquia

Seminars

In The Media

Quantum Africa

Publications by P. G. Kusalik

Refereed Journal Publications

    2023

  1. L. Wang and P. G. Kusalik, Understanding why constant energy or constant temperature may affect nucleation behavior in MD simulations: A study of gas hydrate nucleation, Journal of Chemical Physics 159(18): 184501 (11 pp.), 14 November 2023.

  2. Z.-C. Zhang, P. G. Kusalik, C.- L. Liu and N.-Y. Wu, Methane hydrate formation in slit-shaped pores: Impacts of surface hydrophilicity, Energy 285(12): 129414 (10 pp.), 20 October 2023.

  3. L. Wang, Z.-C. Zhang and P. G. Kusalik, Hydrate nucleation in water nanodroplets: key factors and molecular mechanisms, Energy & Fuels 37: 1044 - 1056, 4 January 2023.

    4. 2022

  4. L. Wang, K. Wm. Hall, Z.-C. Zhang and P. G. Kusalik, Mixed hydrate nucleation: molecular mechanisms and cage structures, Journal of Physical Chemistry B 126(36): 7015 - 7026, 1 September 2022.

  5. Z.-C. Zhang, P. G. Kusalik, N.-Y. Wu, C.- L. Liu and F.-L. Ning, Molecular insights into the impacts of calcite nanoparticles on methane hydrate formation, ACS Sustainable Chemistry & Engineering 10(35): 11597 - 11605, 25 August 2022.

  6. Z.-C. Zhang, P. G. Kusalik, N.-Y. Wu, C.- L. Liu and Y.-C. Zhang, Molecular simulation study on the stability of methane hydrate confined in slit-shaped pores, Energy 257: 124738 (10 pp.), 6 July 2022.

    7. 2021

  7. Z.-C. Zhang, P. G. Kusalik, G.-J. Guo, F.-L. Ning and N.-Y. Wu, Insight on the stability of polycrystalline natural gas hydrates by molecular dynamics simulations, Fuel 289: 119946 (9 pp.), 1 April 2021.

    8. 2020

  8. Z.-C. Zhang, G.-J. Guo, N.-Y. Wu and P. G. Kusalik, Molecular insights into guest and composition dependence of mixed hydrate nucleation, Journal of Physical Chemistry C 124(45): 25078 - 25086, 28 October 2020.

  9. M. R. Ghaani, P. G. Kusalik and N. J. English, Massive generation of metastable bulk nanobubbles in water by external electric fields, Science Advances 6(14): eaaz0094, 3 April 2020.

    10. 2019

  10. T. Wang, J. Zhang, N. Zhang, S.-Y. Wang, B.-Y. Wu, N. Lin, P. G. Kusalik, Z.-T. Jia and X.-T. Tao, Single crystal fibers: Diversified functional crystal material, Advanced Fiber Materials 1: 163 - 187, 10 December 2019.

  11. Z.-C. Zhang, P. G. Kusalik and G.-J. Guo, Might a 2,2-dimethylbutane molecule serve as a site to promote gas hydrate nucleation?, Journal of Physical Chemistry C 123(33): 20579 - 20586, 30 July 2019.

  12. S. Liang, K. Wm. Hall, A. Laaksonen, Z.-C. Zhang and P. G. Kusalik, Characterizing key features in the formation of ice and gas hydrate systems, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377(2146): 20190138 (28 pp.), 15 April 2019.

    13. 2018

  13. K. Wm. Hall, Z.-C. Zhang, C. J. Burnham, G.-J. Guo, S. Carpendale, N. J. English and P. G. Kusalik, Does local structure bias how a crystal nucleus evolves?, Journal of Physical Chemistry Letters 9(24): 6991 - 6998, 28 November 2018.

  14. Z.-C. Zhang, P. G. Kusalik and G.-J. Guo, Bridging solution properties to gas hydrate nucleation through guest dynamics, Physical Chemistry Chemical Physics 38(20): 24535 - 24538, 24 September 2018.

  15. Z.-C. Zhang, P. G. Kusalik and G.-J. Guo, Molecular insight into the growth of hydrogen and methane binary hydrates, Journal of Physical Chemistry C 122(14): 7771 - 7778, 22 March 2018.

  16. A. Mohandesi and P. G. Kusalik, Probing ice growth from vapor phase: A molecular dynamics simulation approach, Journal of Crystal Growth 483: 156 - 163, 1 February 2018.

    17. 2017

  17. D. Biswal and P. G. Kusalik, Molecular simulations of self-assembly processes in metal-organic frameworks: Model dependence, Journal of Chemical Physics 147(4): 044702 (14 pp.), 28 July 2017.

  18. H.-M. Zheng, Q.-Y. Huang, W. Wang, Z. Long and P. G. Kusalik, Induction time of hydrate formation in water-in-oil emulsions, Industrial & Engineering Chemistry Research 56(29): 8330 - 8339, 22 June 2017.

    19. 2016

  19. D. Biswal and P. G. Kusalik, Probing molecular mechanisms of self-assembly in metal–organic frameworks, ACS Nano 11(1): 258 - 268, 20 December 2016.

  20. K. Wm. Hall, Z.-C. Zhang and P. G. Kusalik, Unraveling mixed hydrate formation: Microscopic insights into early stage behavior, Journal of Physical Chemistry B 120(51): 13218 - 13223, 2 December 2016.

  21. K. Wm. Hall, S. Carpendale and P. G. Kusalik, Evidence from mixed hydrate nucleation for a funnel model of crystallization, Proceedings of the National Academy of Sciences of the United States of America 113(43): 12041 - 12046, 25 October 2016.

  22. H. Dittmar and P. G. Kusalik, Ordering effects of conjugate thermal fields in simulations of molecular liquids: Carbon dioxide and water, Journal of Chemical Physics 145(13): 134504 (11 pp.), 5 October 2016.

  23. K. Wm. Hall, C. Perin, P. G. Kusalik, C. Gutwin and S. Carpendale, Formalizing emphasis in information visualization, Computer Graphics Forum 35(3): 717 - 737, 1 June 2016.

  24. M. Ceriott, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales and T. E. Markland, Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges, Chemical Reviews 116(13): 7529 - 7550, 6 April 2016.

    25. 2015

  25. E. Codorniu-Hernández, K. Wm. Hall, A. D. Boese, D. Ziemianowicz, S. Carpendale and P. G. Kusalik, Mechanism of O(3P) formation from a hydroxyl radical pair in aqueous solution, Journal of Chemical Theory and Computation 11(10): 4740 - 4748, 28 August 2015.

  26. S. Liang and P. G. Kusalik, Communication: Structural interconversions between principal clathrate hydrate structures, Journal of Chemical Physics 143(1): 011102 (5 pp.), 6 July 2015.

  27. M. Lauricella, S. Meloni, S. Liang, N. J. English, P. G. Kusalik and G. Ciccotti, Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation, Journal of Chemical Physics 142(24): 244503 (12 pp.), 24 June 2015.

    28. 2014

  28. S. Liang and P. G. Kusalik, The nucleation of gas hydrates near silica surfaces, Canadian Journal of Chemistry 93(8): 791 - 798, 17 November 2014.

  29. E. Codorniu-Hernández, K. Wm. Hall, D. Ziemianowicz, S. Carpendale and P. G. Kusalik, Aqueous production of oxygen atoms from hydroxyl radicals, Physical Chemistry Chemical Physics 16(47): 26094 - 26102, 22 October 2014.

  30. H. Dittmar and P. G. Kusalik, Driving ordering processes in molecular-dynamics simulations, Physical Review Letters 112(18): 195701 (5 pp.), 12 May 2014.

    31. 2013

  31. N. J. English, P. G. Kusalik and J. S. Tse, Density equalisation in supercooled high- and low-density water mixtures, Journal of Chemical Physics 139(8): 084508 (9 pp.), 28 August 2013.

  32. P. G. Kusalik and E. Codorniu-Hernández, Probing the mechanisms of proton transfer in liquid water, Proceedings of the National Academy of Sciences of the United States of America 110(34): 13697 - 13698, 20 August 2013.

  33. P. Pirzadeh and P. G. Kusalik, Molecular insights into clathrate hydrate nucleation at an ice-solution interface, Journal of the American Chemical Society 135(19): 7278 - 7287, 22 April 2013.

  34. E. Codorniu-Hernández, A. D. Boese and P. G. Kusalik, The hemibond as an alternative condensed phase structure for the hydroxyl radical, Canadian Journal of Chemistry 91(1-8): 544 - 551, 24 January 2013.

  35. S. Liang and P. G. Kusalik, Nucleation of gas hydrates within constant energy systems, Journal of Physical Chemistry B 117(5): 1403 - 1410, 18 January 2013.

    36. 2012

  36. D. Rozmanov and P. G. Kusalik, Isoconfigurational molecular dynamics study of the kinetics of ice crystal growth, Physical Chemistry Chemical Physics 14(37): 13010 - 13018, 5 October 2012.

  37. E. Codorniu-Hernández and P. G. Kusalik, Hydroxyl radicals in ice: Insights into local structure and dynamics, Physical Chemistry Chemical Physics 14(33): 11639 - 11650, 7 September 2012.

  38. D. Rozmanov and P. G. Kusalik, Anisotropy in the crystal growth of hexagonal ice, I h, Journal of Chemical Physics 137(9): 94702, 7 September 2012.

  39. N. J. English, P. G. Kusalik and S. A. Woods, Coupling of translational and rotational motion in chiral liquids in electromagnetic and circularly polarised electric fields, Journal of Chemical Physics 136(9): 94508, 7 March 2012.

  40. D. Rozmanov and P. G. Kusalik, Transport coefficients of the TIP4P-2005 water model, Journal of Chemical Physics 136(4): 44507, 28 January 2012.

  41. E. Codorniu-Hernández and P. G. Kusalik, Mobility mechanism of hydroxyl radicals in aqueous solution via hydrogen transfer, Journal of the American Chemical Society 134(1): 532 - 538, 11 January 2012.

  42. P. Pirzadeh, E. N. Beaudoin and P. G. Kusalik, Interfacial free energy: An entropy portent to energy changes, Crystal Growth and Design 12(1): 124 - 128, 1 January 2012.

    43. 2011

  43. P. Pirzadeh, E. N. Beaudoin and P. G. Kusalik, Structural evolution during water crystallization: Insights from ring analysis, Chemical Physics Letters 517(4-6): 117 - 125, 7 December 2011.

  44. S. Liang, D. Rozmanov and P. G. Kusalik, Crystal growth simulations of methane hydrates in the presence of silica surfaces, Physical Chemistry Chemical Physics 13(44): 19856 - 19864, 28 November 2011.

  45. E. Codorniu-Hernández and P. G. Kusalik, Insights into the solvation and mobility of the hydroxyl radical in aqueous solution, Journal of Chemical Theory and Computation 7(11): 3725 - 3732, 8 November 2011.

  46. D. Rozmanov and P. G. Kusalik, Temperature dependence of crystal growth of hexagonal ice (I h), Physical Chemistry Chemical Physics 13(34): 15501 - 15511, 14 September 2011.

  47. S. Liang and P. G. Kusalik, Exploring nucleation of H 2S hydrates, Chemical Science 2(7): 1286 - 1292, 1 July 2011.

  48. S. Liang and P. G. Kusalik, The mobility of water molecules through gas hydrates, Journal of the American Chemical Society 133(6): 1870 - 1876, 16 February 2011.

  49. P. Pirzadeh and P. G. Kusalik, On understanding stacking fault formation in ice, Journal of the American Chemical Society 133(4): 704 - 707, 2 February 2011.

  50. M. S. G. Razul and P. G. Kusalik, Crystal growth investigations of icewater interfaces from molecular dynamics simulations: Profile functions and average properties, Journal of Chemical Physics 134(1): 14710, 7 January 2011.

    51. 2010

  51. J. Vatamanu and P. G. Kusalik, Observation of two-step nucleation in methane hydrates, Physical Chemistry Chemical Physics 12(45): 15065 - 15072, 7 December 2010.

  52. S. Liang and P. G. Kusalik, Crystal growth simulations of H2s hydrate, Journal of Physical Chemistry B 114(29): 9563 - 9571, 29 July 2010.

  53. S. Liang and P. G. Kusalik, Explorations of gas hydrate crystal growth by molecular simulations, Chemical Physics Letters 494(4-6): 123 - 133, 19 July 2010.

  54. D. Rozmanov and P. G. Kusalik, Robust rotational-velocity-Verlet integration methods, Physical Review E 81(5): 56706, 26 May 2010.

Conference Publications

    2015

  1. K. Wm. Hall, E. Codorniu-Hernández, P. G. Kusalik and S. Carpendale, ERICAs: Enabling insights into ab initio molecular dynamics simulations, 17 April 2015, Proceedings of IEEE Pacific Visualization Symposium 2015: 105 - 109, Hangzhou, P. R. China, 14 Apr 2015 - 17 Apr 2015, Published by IEEE.


    2. 2013

  2. D. Rozmanov and P. G. Kusalik, Molecular dynamics study of the effect of the interface structure on the kinetics of ice crystal growth, Biophysical Journal, 29 January 2013 104(2): 172a.



For comments regarding this website, please contact
Last updated January, 2025