Dr. Peng obtained his Ph.D. in Chemical Engineering from Beijing University of Chemical Technology in 2005. In 2006, he joined the School of Information Science and Technology at the same university as a lecturer. In 2009, he was promoted to the position of Associate Professor.
He was honored with the second prize for scientific and technological achievements by the Chinese Ministry of Education in 2007. Serving as a master’s supervisor, he has mentored over 20 highly skilled master’s students. During his tenure, he instructs courses such as Numerical Methods, Scientific Paper Writing, Computer-Aided Design, Fortran Programming, and Literature Retrieval for both undergraduate and graduate students.
Dr. Peng has served as a reviewer for numerous internationally renowned journals, including AIChE Journal, with a total of over 70 review contributions. He has published a total of 56 academic papers, with 38 indexed in SCI, an H-index of 22, and over 1560 citations. Moreover, these journals are mostly internationally recognized and well-known high-quality academic publications.
From 2012 to 2013, he was a visiting scholar in the Department of Chemical Engineering at the University of California, Berkeley, with support from the China Scholarship Council (CSC). He has been the principal investigator for numerous research projects, including those funded by the National Natural Science Foundation of China (NSFC), and led and drove the successful implementation of the projects.
In 2018, Dr. Peng and his family immigrated to the United States under the EB-1A category (Employment-Based First Preference – Aliens of Extraordinary Ability). In 2023, he resigned from his position at Beijing University of Chemical Technology and officially settled in North Carolina. During the same year, he initiated the establishment of Nanoworld Discovery Studio, aimed at providing research guidance to high school students and college/university students in the Triangle area of North Carolina who have a strong interest in the nanoworld, computer simulations, and scientific research.
With rich research and teaching experience, Dr. Peng’s research interests lie in the fields of chemical thermodynamics and computer molecular simulations. He primarily utilizes Monte Carlo methods, molecular dynamics, and thermodynamic theory to investigate reactions, adsorption, separation, and diffusion on porous nanomaterials such as molecular sieves (zeolites), nanotubes, amorphous carbon, zeolitic imidazolate frameworks (ZIFs), and metal organic frameworks (MOFs).
Representative Papers (* Correspondence)
The complete list of papers and citation information can be accessed at https://scholar.google.com/citations?hl=en&user=8wX2QD8AAAAJ
(1) Peng, X., Wang, W.C.*, Xue, R.S., Shen, Z.M., Adsorption separation of CH4/CO2 on mesocarbon microbeads: experiment and modeling, AIChE Journal, 2006, 52, 994.
(2) Peng, X.*, Cao, D.P., Computational screening of porous carbons, zeolites and metal organic frameworks for desulfurization and decarburization of biogas, natural gas and flue gas, AIChE Journal, 2013, 59, 2928.
(3) Peng, X., Lin, L. C., Sun, W. Z., Smit, B.*, Water adsorption in metal organic frameworks with open metal sites, AIChE Journal, 2015, 61, 677.
(4) Sun, W.Z., Lin, L.C., Peng, X., Smit, B.*, Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases, AIChE Journal, 2014, 60, 2314.
(5) Shao, X.H., Feng, Z.H., Xue, R.S., Ma, C.C., Wang, W.C.*, Peng, X., Cao, D.P., Adsorption of CO2, CH4, CO2/N2 and CO2/CH4 in novel activated carbon beads: preparation, measurements and simulation, AIChE Journal, 2011, 57, 3042.
(6) Peng, X.*, Cao, D.P., Wang, W.C., Adsorption and separation of CH4/CO2/N2/H2/CO mixtures in hexagonally ordered carbon nanopipes CMK-5, Chemical Engineering Science, 2011, 66, 2266.
(7) Peng, X.*, Cao, D.P., Wang, W.C., Computational study on purification of CO2 from natural gas by C60 intercalated graphite, Industrial & Engineering Chemistry Research, 2010, 49, 8787.
(8) Peng, X.*, Cao, D.P., Zhao, J.S., Grand canonical Monte Carlo simulation of methane-carbon dioxide mixtures on ordered mesoporous carbon CMK-1, Separation and Purification Technology, 2009, 68, 50.
(9) Peng, X., Zhao, J.S., Cao, D.P.*, Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: A Gibbs ensemble Monte Carlo simulation, Journal of Colloid and Interface Science, 2007, 310, 391.
(10) Peng, X.*, Zhou, J., Wang, W.C., Cao, D.P., Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing, Carbon, 2010, 48, 3760.
(11) Wang, W.J., Peng, X.*, Cao, D.P., Capture of trace sulfur gases from binary mixtures by single-walled carbon nanotube arrays, Environmental Science & Technology, 2011, 45, 4832.
(12) Peng, X.*, Vicent-Luna, J., Jin, Q., Water gas shift reaction to capture carbon dioxide and separate hydrogen on single-walled carbon nanotubes, ACS Applied Materials & Interfaces, 2021, 13, 11026.
(13) Peng, X.*, Vicent-Luna, J., Jin, Q., Separation of CF4/N2, C2F6/N2, and SF6/N2 mixtures in amorphous activated carbons using molecular simulations, ACS Applied Materials & Interfaces, 2020, 12, 20044.
(14) Liu, A., Peng, X.*, Jin, Q., Jain, S., Vicent-Luna, J., Calero, S. Zhao, D.F., Adsorption and diffusion of benzene in Mg-MOF-74 material with open metal sites, ACS Applied Materials & Interfaces, 2019, 11, 4686.
(15) Peng, X.*, Jin, Q., Molecular simulation of methane steam reforming reaction for hydrogen production, International Journal of Hydrogen Energy, 2022, 47, 7569.
(16) Madero-Castro, R. M., Vicent-Luna*, J. M., Peng, X., Calero, S., Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications, ACS Sustainable Chemistry & Engineering, 2022, 10, 6509.
(17) Peng, X.*, Jin, Q., Ideal adsorbed solution theory, two-dimensional equation of state, and molecular simulation for separation of H2/N2/O2/CH4/CO in graphite nanofiber and C60 intercalated graphite, Separation and Purification Technology, 2020, 237, 116369.
(18) Peng, X.*, Vicent-Luna, J., Jain, S., Jin, Q., Singh, J., Computational study of the effect of functional groups on water adsorption in mesoporous carbons: implications for gas adsorption, ACS Applied Nano Materials, 2019, 2, 7103.
(19) Peng, X.*, Jain, S., Understanding the influence of pore heterogeneity on water adsorption in realistic molecular models of activated carbons, Journal of Physical Chemistry C, 2018, 122, 28702.
(20) Jain, S., Pellenq, R., Gubbins, K.E., Peng, X.*, Molecular modeling and adsorption properties of ordered silica templated CMK mesoporous carbons, Langmuir, 2017, 33, 2109.
(21) Peng, X.*, Jain, S., Singh, J., Adsorption and separation of N2/CH4/CO2/SO2 gases in disordered carbons obtained using hybrid reverse Monte Carlo simulations, Journal of Physical Chemistry C, 2017, 121, 13457.
(22) Peng, X.*, Jain, S., Singh, J., Liu, A., Jin, Q., Formation patterns of water clusters in CMK-3 and CMK-5 mesoporous carbons: a computational recognition study, Physical Chemistry Chemical Physics, 2018, 20, 17093.
(23) Peng, X.*, Jain, S., Atomic simulation of Xe and Kr separation in silica-templated amorphous mesoporous carbons CMK-3 and CMK-5, Molecular Simulation, 2017, 43, 1546.
(24) Liu, A., Jain, S., Jin, Q., Peng, X.*, Adsorption and structure of benzene confined in disordered porous carbons: effect of pore heterogeneity and surface chemistry, Molecular Simulation, 2018, 44, 1291.
(25) Peng, X.*, Cheng, X., Cao, D.P., Computer simulation for adsorption and separation of CO2/CH4/H2/N2 pure and mixtures by UMCM-1 and UMCM-2 metal organic frameworks, Journal of Material Chemistry, 2011, 21, 11259.
(26) Peng, X.*, Wang, L.K., Design and control of ionic liquid catalyzed reactive distillation process for n-butyl acetate production, Chemical Engineering & Technology, 2015, 38, 223.
(27) Peng, X.*, Cao. D. P., Wang, W. C., Computational characterization of hexagonally ordered carbon nanopipes CMK-5 and structural optimization for hydrogen storage, Langmuir, 2009, 25, 10863.
(28) Peng, X.*, Cao, D.P., Wang, W.C., Heterogeneity characterization of ordered mesoporous carbon adsorbent CMK-1 for methane and hydrogen storage: GCMC simulation and comparison with experiment, Journal of Physical Chemistry C, 2008, 112, 13024.
(29) Peng, X., Wang, W. C.*, Huang, S. P., Monte Carlo simulation for chemical reaction equilibrium of ammonia synthesis in MCM-41 pores and pillared clays, Fluid Phase Equilibria, 2005, 231, 138.
(30) Wang, Q., Wang, H., Peng, S. M., Peng, X., Cao, D. P.*, Adsorption and separation of Xe in metal-organic frameworks and covalent-organic materials, Journal of Physical Chemistry C, 2014, 118, 10221.
(31) Yang, Z. L., Peng, X., Cao, D. P.*, Carbon dioxide capture by PAFs and an efficient strategy to fast screen porous materials for gas separation, Journal of Physical Chemistry C, 2013, 117, 8353.
(32) Xiang, Z.H., Peng, X., Cheng, X., Li, X.J., Cao, D.P.*, CNT@Cu3(BTC)2 and metal-organic frameworks for separation of CO2/CH4 mixture, Journal of Physical Chemistry C, 2011, 115, 19864.
(33) Peng, X.*, Molecular simulations for purification of toxic benzene gas on single wall carbon nanotubes, Acta Physico-Chimica Sinica, 2014, 30, 2000.
(34) Peng, X.*, Zhang, Q.X., Cheng, X., Cao, D.P., Adsorption and Separation of CO2/CH4/N2 Binary Mixtures in an Ordered Mesoporous Carbon Material CMK-3, Acta Physico-Chimica Sinica, 2011, 27, 2065.
(35) Peng, X.*, Wang, W.C., Molecular Simulation for the Chemical Equilibrium of Methane Steam Reforming in Slit Pores, Chemical Journal of Chinese Universities, 2006, 27, 1530.
(36) Peng, X.*, Impact of Realistic vs. Slit Models of Activated Carbon on H2 and H2S Adsorption, and H2/CO2, CH4/H2S Separation, Separation and Purification Technology, 2024, 338, 126538.
(37) Peng, X.*, Significance of Fluid Properties, Pore Structure, and Surface Chemistry in CMK Series Mesoporous Carbon Materials for N2/CH4/CO2 Separation, Microporous and Mesoporous Materials, 2024, 372, 113095.
(38) Peng, X.*, Molecular Simulation of Adsorption and Separation of N2 and CF4 on Carbon and Boron Nitride Nanostructures, Separation and Purification Technology, 2024, 350, 127943.