Publications

Google Scholar

1. Derrick Poe, Dinis Abranches, Xiaoyu Wang, Jeffrey Klein, William Dean, Benworth Hansen, Brian Doherty, Carla Fraenza, Burcu Gurkan, Joshua Sangoro, et al. “Structural and Dynamic Heterogeneity of Deep Eutectic Solvents Composed of Choline Chloride and Ortho-Phenol Derivatives” Journal of Physical Chemistry B, 2025, 129, 4, 1360–1375
2. Hamid Rashidi, Akash Nathani, Xiaoyu Wang, Michael J Servis, Takashi Ito, Daniel A Higgins “Adsorption and Solvation Modulate Rhodamine B Diffusion in Ethanol/Water-Filled Anodic Alumina Nanopores” Journal of Physical Chemistry C, 2024, 128, 34, 14326-14336
3. Allison A Peroutka, Xiaoyu Wang, Michael J Servis, Jenifer C Shafer “Influence of Aqueous Phase Acidity on Ln(III) Coordination by N,N,N′,N′-Tetraoctyldiglycolamide” Inorganic Chemistry, 2024, 63, 23, 10466-10470
4. Dmytro V Kravchuk, Xiaoyu Wang, Michael J Servis, Richard E Wilson “Structural Trends and Vibrational Analysis of N, N, N′, N′− Tetramethylmalonamide Complexes Across the Lanthanide Series” European Journal of Inorganic Chemistry, 2024, 27, 6, e202300632
5. Xiaoyu Wang, Allison A Peroutka, Dmytro V Kravchuk, Jenifer C Shafer, Richard E Wilson, Michael J Servis. “Metadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics” Chemical Science, 2024, 15, 40, 16494-16502
6. Xiaoyu Wang, Srikanth Nayak, Richard E. Wilson, L. Soderholm, Michael J. Servis “Solvent effects on extractant conformational energetics in liquid–liquid extraction: a simulation study of molecular solvents and ionic liquids” Physical Chemistry Chemical Physics, 2024, 26, 4, 2877-2886
7. Xiaoyu Wang, Michael J Servis “Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes” Journal of Physical Chemistry B, 2024, 128, 1, 263-272
8. Anirban Chandra, Troy Loeffler, Henry Chan, Xiaoyu Wang, G. Brian Stephenson, Michael Servis, and Subramanian K. R. S. Sankaranarayanan. “Reinforcement Learning Based Hybrid Bond-Order Coarse-grained Interatomic Potentials for Exploring Mesoscale Aggregation in Liquid-Liquid Mixtures” Journal of Chemical Physics, 2023, 159, 2, 024114
9. Bandar J Bashmmakh, Xiaoyu Wang, Cynthia J Jameson, Sohail Murad “Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane” Membranes, 2023, 13, 9, 768
10. Xiaoyu Wang, Yujia Wang, Ahmad Moini, Rajamani Gounder, Edward J. Maginn, and William F. Schneider “Influence of N,N,N-trimethyl-1-adamantyl ammonium (TMAda⁺) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite” Chemistry of Materials, 2022, 34, 24, 10811-10822.
11. Md Hasan Anowar, Abdullah Shamail, Xiaoyu Wang, Goce Trajcevski, Sohail Murad, Cynthia J. Jameson, Ashfaq Khokhar “Generalization Aware Compression of Molecular Trajectories” European Conference on Advances in Databases and Information Systems. Springer, Cham, 2022.
12. Drace Penley, Xiaoyu Wang, Yun-Yang Lee, Mounesha N Garaga, Raziyeh Ghahremani, Steve Greenbaum, Edward J. Maginn, Burcu Gurkan “Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion” Journal of Chemical & Engineering Data, 2022, Vol. 67, 1810-1823.
13. Maonian Xu, Ernest Oppong-Danquah, Xiaoyu Wang, Sebastian Oddsson, Asmaa Abdelrahman, Simon Vilms Pedersen, Maria Szomek, Aron Elvar Gylfason, Bergthora Sigridur Snorradottir, Eva Arnspang Christensen, Deniz Tasdemir, Cynthia J Jameson, Sohail Murad, Olafur Sigmar Andresson, Kristinn Petur Magnusson, Hugo J de Boer, Margret Thorsteinsdottir, Sesselja Omarsdottir, Starri Heidmarsson, Elin Soffia Olafsdottir “Novel methods to characterise spatial distribution and enantiomeric composition of usnic acids in four Icelandic lichens” Phytochemistry 2022, Vol. 200, 113210
14. Bandar J. Bashmmakh, Xiaoyu Wang, Cynthia J. Jameson and Sohail Murad “Understanding Separation Mechanisms of Monoatomic Gases, Such as Kr and Xe, via DD3R Zeolite Membrane Using Molecular Dynamics” Thermo 2 (1), 56-73
15. Mufarreh Asmari, Xiaoyu Wang, Natalia Casado, Marjan Piponski, Sergiy Kovalenko, Liliya Logoyda, Rasha Sayed Hanafi, and Sami El Deeb. “Chiral Monolithic Silica-Based HPLC Columns for Enantiomeric Separation and Determination: Functionalization of Chiral Selector and Recognition of Selector-Selectand Interaction.” Molecules 2021, 26, 5241
16. Xiaoyu Wang, Cynthia J Jameson, Sohail Murad, “Molecular dynamics simulations of chiral recognition of drugs by amylose polymers coated on amorphous silica” Molecular Physics 2021, Vol. 119, e1922772
17. Cynthia J Jameson, Xiaoyu Wang, Sohail Murad, “Molecular Dynamics Simulations of Enantiomeric Separations as an Interfacial Process in HPLC” AIChE Journal 2021, 67, e17143
18. Xiaoyu Wang, Cynthia Jameson, Sohail Murad, “Modeling enantiomeric separations as an interfacial process using amylose tris(3,5-dimethylphenyl carbamate) (ADMPC) polymers coated on amorphous silica” Langmuir 2020, 36, 1113-1124
19. Xiaoyu Wang, Cynthia Jameson, Sohail Murad, “Interfacial Thermal Conductivity and its Anisotropy” Processes 2020, 8, 27
20. Xiaoyu Wang, David Venerus, Ishwar Puri, Sohail Murad, “On Using the Anisotropy in the Thermal Resistance of Solid-Fluid Interfaces to More Effectively Cool Nano-electronics” Molecular Simulation 2020, 46, 162-167
21. Xuerui Wang, Yuting Zhang, Xiaoyu Wang, Eduardo Andres-Garcia, Peng Du, Lorena Giordano, Lin Wang, Zhou Hong, Xuehong Gu, Sohail Murad, Freek Kapteijn, “Xe Recovery by DD3R Zeolite Membranes – Application in Anaesthetics” Angewandte Chemie International Edition 2019, 58, 15518-15525
22. Xiaoyu Wang, David House, Priyanka Oroskar, Anil Oroskar, Asha Oroskar, Cynthia Jameson, Sohail Murad, “Molecular Dynamics Simulations of the Chiral Recognition Mechanism for a Polysaccharide Chiral Stationary Phase in Enantiomeric Chromatographic Separations” Molecular Physics 2019, 117, 3569-3588
23. Kevin Hinkle, Xiaoyu Wang, Xuehong Gu, Cynthia Jameson, Sohail Murad, “Computational Molecular Modeling of Transport Processes in Nanoporous Membranes” Processes 2018, 6, 124
24. Chuan Chen, Yuli Cheng, Li Peng, Chun Zhang, Zhengqi Wu, Xuehong Gu, Xiaoyu Wang, Sohail Murad “Fabrication and stability exploration of hollow fiber mordenite zeolite membranes for isopropanol/water mixture separation” Microporous and Mesoporous Materials 2019, 274, 347-355
25. Xiaoyu Wang, Sohail Murad, “Molecular dynamics simulations of liquid-liquid phase equilibrium of ternary methanol/water/hydrocarbon mixtures” Fluid Phase Equilibria 2018, 470, 109-119
26. Binwu Zhao, Priyanka Sharma, Xiaoyu Wang, David House, Anil Oroskar, Asha Oroskar, Cynthia Jameson, Sohail Murad, “Computational study on chiral recognition of drug molecules” Langmuir 2017, 33, 11246-11256
27. Fanyu Qu, Rui Shi, Li Peng, Yuting Zhang, Xuehong Gu, Xiaoyu Wang, Sohail Murad, “Understanding the Effect of Zeolite Crystal Expansion/Contraction on Separation Performance of NaA Zeolite Membrane: A Combined Experimental and Molecular Simulation Study” Journal of Membrane Science 2017, 539, 14-23