Xiao Cheng Zeng, Professor
536 Hamilton Hall
Department of Chemistry
University of Nebraska-Lincoln
Lincoln, Nebraska 68588-0304 United States
xzeng1@unl.edu

Research Highlights:
We employ the University of Nebraska-Lincoln Supercomputing facility to carry out virtual experiments and explore behavior of matters under extreme conditions, for example, under high temperature, high pressure, or in highly confined environments, in which real-world experiments may be impractical or inaccessible. As an example, we have revealed several new forms of ice and silicon, solely based on large-scale computer simulations.

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2006

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Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20-, Wei An, Satya S. Bulusu, Yi Gao, and Xiao Cheng Zeng

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Multiwalled ice helixes and ice nanotubes, Jaeil Bai, Jun Wang, and Xiao Cheng Zeng

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Evidence of hollow golden cages, Satya S. Bulusu, Xi Li, Lai-Sheng Wang, and Xiao Cheng Zeng

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Evidence of hollow golden cages: Supplementary Materials and Supporting Information, Satya S. Bulusu, Xi Li, Lai-Sheng Wang, and Xiao Cheng Zeng

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Structures and relative stability of neutral gold clusters: Aun (n=15–19), Satya S. Bulusu and Xiao Cheng Zeng

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Homogeneous nucleation at high supersaturation and heterogeneous nucleation on microscopic wettable particles: A hybrid thermodynamic/density-functional theory, T. V. Bykov and Xiao Cheng Zeng

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Hybrid atomistic-coarse-grained treatment of multiscale processes in heterogeneous materials: A self-consistent-field approach, Dennis J. Diestler, H. Zhou, Ruqiang Feng, and Xiao Cheng Zeng

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Shape-Persistent Macrocyclic Aromatic Tetrasulfonamides: Molecules with Nanosized Cavities and their Nanotubular Assemblies in Solid State, Lan He, Yu An, Lihua Yuan, Wen Feng, Minfeng Li, Dechun Zhang, Kazuhiro Yamato, Chong Zheng, Xiao Cheng Zeng, and Bing Gong

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Structural and Electronic Properties of Gd@C60: All-Electron Relativistic Total-Energy Study, Jing Lu, Wai-Ning Mei, Yi Gao, Xiao Cheng Zeng, Mingwei Jing, Guangping Li, Renat F. Sabirianov, Zhengxiang Gao, Liping You, Jun Xu, Dapeng Yu, and Hengqiang Ye

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Electronic structure and vibrational spectra of C2B10-based clusters and films, Kyungwha Park, M. R. Pederson, L. L. Boyer, Wai-Ning Mei, Renat F. Sabirianov, Xiao Cheng Zeng, Satya S. Bulusu, Seamus Curran, James Dewald, Ellen Day, Shireen Adenwalla, Manuel Diaz, Luis G. Rosa, Snjezana Balaz, and Peter A. Dowben

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Molecular simulations of solid-liquid interfacial tension of silicon, Yuk Wai Tang, Jun Wang, and Xiao Cheng Zeng

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Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes, Xiaojun Wu, J.L. Yang, and Xiao Cheng Zeng

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Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study, Xiaojun Wu and Xiao Cheng Zeng

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Structures and relative stability of medium-sized silicon clusters. V. Low-lying endohedral fullerenelike clusters Si31–Si40 and Si45, Soohaeng Yoo, N. Shao, C. Koehler, T. Fraunhaum, and Xiao Cheng Zeng

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Structures and relative stability of medium-sized silicon clusters. IV. Motif based low-lying clusters Si21–Si30, Soohaeng Yoo and Xiao Cheng Zeng

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Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge21–Ge29, S. Yoo and Xiao Cheng Zeng

2005

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Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-, Wei An, Yi Gao, Satya S. Bulusu, and Xiao Cheng Zeng

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Search for global minimum geometries for medium sized germanium clusters: Ge12–Ge20, Satya S. Bulusu, S. Yoo, and Xiao Cheng Zeng

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M4@Si28 (M=Al,Ga) Metal-encapsulated tetrahedral silicon fullerene, Yi Gao and Xiao Cheng Zeng

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Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes, Boggavarapu Kiran, Satya S. Bulusu, Hua-Jin Zhai, Soohaeng Yoo, Xiao Cheng Zeng, and Lai-Sheng Wang

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Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation, Takahiro Koishi, Kenji Yasuoka, Toshikazu Ebisuzaki, S. Yoo, and Xiao Cheng Zeng

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Cooperative effects in two-dimensional ring-like networks of three-center hydrogen bonding interactions, Ruben D. Parra, Satya S. Bulusu, and Xiao Cheng Zeng

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Melting temperature of ice Ih calculated from coexisting solid-liquid phases, J. Wang, S. Yoo, Jaeil Bai, James R. Morris, and Xiao Cheng Zeng

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Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20, Soohaeng Yoo and Xiao Cheng Zeng

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Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials, H. Zhou, Ruqiang Feng, Dennis J. Diestler, and Xiao Cheng Zeng

2004

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Metallic single-walled silicon nanotubes, Jaeil Bai, Xiao Cheng Zeng, Hideki Tanaka, and J. Y. Zeng

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An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature, Dennis J. Diestler, Z.-B. Wu, and Xiao Cheng Zeng

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Nanoscale Hydrophobic Interaction and Nanobubble Nucleation, T. Koishi, S. Yoo, K. Yasuoka, Xiao Cheng Zeng, T. Narumi, R. Susukita, A. Kawai, H. Furusawa, A. Suenaga, N. Okimoto, N. Futatsugi, and T. Ebisuzaki

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Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials, Yuji Koyama, Hideki Tanaka, Guangtu Gao, and Xiao Cheng Zeng

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Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I, Z.-B. Wu, Dennis J. Diestler, Ruqiang Feng, and Xiao Cheng Zeng

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Hybrid atomistic-coarse-grained treatment of thin-film lubrication. II, Z.-B. Wu, Dennis J. Diestler, and Xiao Cheng Zeng

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The melting lines of model silicon calculated from coexisting solid–liquid phases, S. Yoo, Xiao Cheng Zeng, and James R. Morris

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Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si12–Si20, X.-L. Zhu, Xiao Cheng Zeng, Y.A. Lei, and B. Pan

2003

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Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes, Jaeil Bai, C.-R. Su, R. D. Parra, Xiao Cheng Zeng, H. Tanaka, K. Koga, and J.-M. Li

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Manufacturing of Novel Continuous Nanocrystalline Ceramic Nanofibers with Superior Mechanical Properties, Yuris A. Dzenis, Ruqiang Feng, Gustavo F. Larsen, Joseph Turner, and Xiao Cheng Zeng

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Cooperative effects in one-dimensional chains of three-center hydrogen bonding interactions, Ruben D. Parra, Satya S. Bulusu, and Xiao Cheng Zeng

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Bulk and interfacial properties of a dipolar-quadrupolar fluid in a uniform electric field: A density-functional approach, V.B. Warshavsky and Xiao Cheng Zeng

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Effect of external electric field on the bulk and interfacial properties of weakly dipolar fluid in slab-shaped and sphere-shaped systems, V.B. Warshavsky and Xiao Cheng Zeng

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Coarse-graining description of solid systems at nonzero temperature, Z.-B. Wu, Dennis J. Diestler, Ruqiang Feng, and Xiao Cheng Zeng

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Effect of polarizability of halide anions on the ionic salvation in water clusters, S. Yoo, Y.A. Lei, and Xiao Cheng Zeng

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Global geometry optimization of silicon clusters described by three empirical potentials, S. Yoo and Xiao Cheng Zeng

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Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11, Xiaolei Zhu and Xiao Cheng Zeng

2002

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Heterogeneous nucleation on mesoscopic wettable particles: A hybrid thermodynamic/density-functional theory, T.V. Bykov and Xiao Cheng Zeng

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Creating nanocavities of tunable sizes: Hollow helices, Bing Gong, Huaqiang Zeng, Jin Zhu, Lihua Yuan, Yaohua Han, Shizhi Cheng, Mako Furukawa, Ruben D. Parra, Audrey Y. Kovalevsky, Jeffrey L. Mills, Ewa Skrzypczak-Jankun, Suzana Martinovic, Richard D. Smith, Chong Zheng, Thomas Szyperski, and Xiao Cheng Zeng

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How does water freeze inside carbon nanotubes?, Kenichiro Koga, G.T. Gao, Hideki Tanaka, and Xiao Cheng Zeng

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Bulk and interfacial properties of quadrupolar fluids, V.B. Warshavsky and Xiao Cheng Zeng

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Effect of an Electric Field on the Surface Tension of a Dipolar-Quadrupolar Fluid and Its Implication for Sign Preference in Droplet Nucleation, V.B. Warshavsky and Xiao Cheng Zeng

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Monte Carlo simulation of vapor–liquid binodal of water, S. Yoo and Xiao Cheng Zeng

2001

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Molecular dynamics simulation of supersaturated vapor nucleation in slit pore. II. Thermostatted atomic-wall model, K.T. Kholmurodov, K. Yasuoka, and Xiao Cheng Zeng

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Formation of Ordered Ice Nanotubes Inside Carbon Nanotubes, Kenichiro Koga, G. T. Gao, Hideki Tanaka, and Xiao Cheng Zeng

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Nucleation of Water and Methanol Droplets on Cations and Anions: The Sign Preference, K.J. Oh, G.T. Gao, and Xiao Cheng Zeng

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Effect of carrier-gas pressure on barrier to nucleation: Monte Carlo simulation of water/nitrogen system, K.J. Oh and Xiao Cheng Zeng

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Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers .X=HCN, CH3OH., Ruben D. Parra, Makoto Furukawa, Bing Gong, and Xiao Cheng Zeng

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Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems, Ruben D. Parra, Bing Gong, and Xiao Cheng Zeng

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Effects of external electric field on the interfacial properties of weakly dipolar fluid, V.B. Warshavsky, T.V. Bykov, and Xiao Cheng Zeng

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Monte Carlo simulation of homogeneous binary vapor–liquid nucleation: Mutual enhancement of nucleation in a partially miscible system, S. Yoo, K.J. Oh, and Xiao Cheng Zeng

2000

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Freezing transition of a strongly dipolar simple fluid, G.T. Gao and Xiao Cheng Zeng

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Nonlinear effects of physisorption on static friction, G.T. Gao, Xiao Cheng Zeng, and Dennis J. Diestler

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The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water, G.T. Gao, Xiao Cheng Zeng, and Hideki Tanaka

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Ice nanotube: What does the unit cell look like?, Kenichiro Koga, Ruben D. Parra, Hideki Tanaka, and Xiao Cheng Zeng

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A small-system ensemble Monte Carlo simulation of supersaturated vapor: Evaluation of barrier to nucleation, K.J. Oh and Xiao Cheng Zeng

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Molecular dynamics simulation of supersaturated vapor nucleation in slit pore, K. Yasuoka, G.T. Gao, and Xiao Cheng Zeng

1999

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A patching model for surface tension and the Tolman length, T.V. Bykov and Xiao Cheng Zeng

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A patching model for surface tension of spherical droplet and Tolman length. II, T.V. Bykov and Xiao Cheng Zeng

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Effect of uniform electric field on homogeneous vapor–liquid nucleation and phase equilibria. II. Extended simple point charge model water, G.T. Gao, K.J. Oh, and Xiao Cheng Zeng

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Imaging point defects in a liquid environment: A model AFM study, Kenichiro Koga and Xiao Cheng Zeng

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Thermodynamic expansion of nucleation free-energy barrier and size of critical nucleus near the vapor-liquid coexistence, Kenichiro Koga and Xiao Cheng Zeng

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Formation free energy of clusters in vapor-liquid nucleation: A Monte Carlo simulation study, K.J. Oh and Xiao Cheng Zeng

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Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol: An ab initio study, Ruben D. Parra and Xiao Cheng Zeng

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Confined water in hydrophobic nanopores: Dynamics of freezing into bilayer ice, Jan Slovak, Kenichiro Koga, Hideki Tanaka, and Xiao Cheng Zeng

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Molecular dynamics study of a phase-separating fluid mixture under shear flow, Ryoichi Yamamoto and Xiao Cheng Zeng

1998

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Validity of Tolman’s equation: How large should a droplet be?, Kenichiro Koga, Xiao Cheng Zeng, and A.K. Shchekin

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The effect of a uniform electric field on homogeneous vapor–liquid nucleation in a dipolar fluid. I. Stockmayer fluid, K.J. Oh, G.T. Gao, and Xiao Cheng Zeng

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Contribution of the center-of-mass fluctuation of a liquid cluster to the free energy: A Monte Carlo simulation study, K.J. Oh and Xiao Cheng Zeng

1997

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Vapor–liquid coexistence of quasi-two-dimensional Stockmayer fluids, G.T. Gao, Xiao Cheng Zeng, and Wenchuan Wang

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Monte Carlo simulation of the solid to superliquid phase transition of Langmuir monolayers. II. Characteristics of phase transition, M.D. Gibson, D.R. Swanson, Craig J. Eckhardt, and Xiao Cheng Zeng

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Scanning Motions of an Atomic Force Microscope Tip in Water, Kenichiro Koga and Xiao Cheng Zeng

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Freezing of Confined Water: A Bilayer Ice Phase in Hydrophobic Nanopores, Kenichiro Koga, Xiao Cheng Zeng, and Hideki Tanaka

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Solvent-induced interactions between hydrophobic and hydrophilic polyatomic sheets in water and hypothetical nonpolar water, Kenichiro Koga, Xiao Cheng Zeng, and Hideki Tanaka

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Toward a molecular theory of vapor-phase nucleation. V. Self-consistency in the decoupled dimer limit, K.J. Oh, Xiao Cheng Zeng, and H. Reiss

1996

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Gas–liquid nucleation in two-dimensional fluids, Xiao Cheng Zeng

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Thermal nucleation and cavitation in helium-3 fluids, Xiao Cheng Zeng, D.W. Oxtoby, and E. Cheng