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.
2006
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
Multiwalled ice helixes and ice nanotubes, Jaeil Bai, Jun Wang, and Xiao Cheng Zeng
Evidence of hollow golden cages, Satya S. Bulusu, Xi Li, Lai-Sheng Wang, and Xiao Cheng Zeng
Evidence of hollow golden cages: Supplementary Materials and Supporting Information, Satya S. Bulusu, Xi Li, Lai-Sheng Wang, and Xiao Cheng Zeng
Structures and relative stability of neutral gold clusters: Aun (n=15–19), Satya S. Bulusu and Xiao Cheng Zeng
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
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
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
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
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
Molecular simulations of solid-liquid interfacial tension of silicon, Yuk Wai Tang, Jun Wang, and Xiao Cheng Zeng
Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes, Xiaojun Wu, J.L. Yang, and Xiao Cheng Zeng
Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study, Xiaojun Wu and Xiao Cheng Zeng
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
Structures and relative stability of medium-sized silicon clusters. IV. Motif based low-lying clusters Si21–Si30, Soohaeng Yoo and Xiao Cheng Zeng
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
Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-, Wei An, Yi Gao, Satya S. Bulusu, and Xiao Cheng Zeng
Search for global minimum geometries for medium sized germanium clusters: Ge12–Ge20, Satya S. Bulusu, S. Yoo, and Xiao Cheng Zeng
M4@Si28 (M=Al,Ga) Metal-encapsulated tetrahedral silicon fullerene, Yi Gao and Xiao Cheng Zeng
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
Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation, Takahiro Koishi, Kenji Yasuoka, Toshikazu Ebisuzaki, S. Yoo, and Xiao Cheng Zeng
Cooperative effects in two-dimensional ring-like networks of three-center hydrogen bonding interactions, Ruben D. Parra, Satya S. Bulusu, and Xiao Cheng Zeng
Melting temperature of ice Ih calculated from coexisting solid-liquid phases, J. Wang, S. Yoo, Jaeil Bai, James R. Morris, and Xiao Cheng Zeng
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
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
Metallic single-walled silicon nanotubes, Jaeil Bai, Xiao Cheng Zeng, Hideki Tanaka, and J. Y. Zeng
An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature, Dennis J. Diestler, Z.-B. Wu, and Xiao Cheng Zeng
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
Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials, Yuji Koyama, Hideki Tanaka, Guangtu Gao, and Xiao Cheng Zeng
Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I, Z.-B. Wu, Dennis J. Diestler, Ruqiang Feng, and Xiao Cheng Zeng
Hybrid atomistic-coarse-grained treatment of thin-film lubrication. II, Z.-B. Wu, Dennis J. Diestler, and Xiao Cheng Zeng
The melting lines of model silicon calculated from coexisting solid–liquid phases, S. Yoo, Xiao Cheng Zeng, and James R. Morris
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
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
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
Cooperative effects in one-dimensional chains of three-center hydrogen bonding interactions, Ruben D. Parra, Satya S. Bulusu, and Xiao Cheng Zeng
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
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
Coarse-graining description of solid systems at nonzero temperature, Z.-B. Wu, Dennis J. Diestler, Ruqiang Feng, and Xiao Cheng Zeng
Effect of polarizability of halide anions on the ionic salvation in water clusters, S. Yoo, Y.A. Lei, and Xiao Cheng Zeng
Global geometry optimization of silicon clusters described by three empirical potentials, S. Yoo and Xiao Cheng Zeng
Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11, Xiaolei Zhu and Xiao Cheng Zeng
2002
Heterogeneous nucleation on mesoscopic wettable particles: A hybrid thermodynamic/density-functional theory, T.V. Bykov and Xiao Cheng Zeng
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
How does water freeze inside carbon nanotubes?, Kenichiro Koga, G.T. Gao, Hideki Tanaka, and Xiao Cheng Zeng
Bulk and interfacial properties of quadrupolar fluids, V.B. Warshavsky and Xiao Cheng Zeng
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
Monte Carlo simulation of vapor–liquid binodal of water, S. Yoo and Xiao Cheng Zeng
2001
Molecular dynamics simulation of supersaturated vapor nucleation in slit pore. II. Thermostatted atomic-wall model, K.T. Kholmurodov, K. Yasuoka, and Xiao Cheng Zeng
Formation of Ordered Ice Nanotubes Inside Carbon Nanotubes, Kenichiro Koga, G. T. Gao, Hideki Tanaka, and Xiao Cheng Zeng
Nucleation of Water and Methanol Droplets on Cations and Anions: The Sign Preference, K.J. Oh, G.T. Gao, and Xiao Cheng Zeng
Effect of carrier-gas pressure on barrier to nucleation: Monte Carlo simulation of water/nitrogen system, K.J. Oh and Xiao Cheng Zeng
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
Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems, Ruben D. Parra, Bing Gong, and Xiao Cheng Zeng
Effects of external electric field on the interfacial properties of weakly dipolar fluid, V.B. Warshavsky, T.V. Bykov, and Xiao Cheng Zeng
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
Freezing transition of a strongly dipolar simple fluid, G.T. Gao and Xiao Cheng Zeng
Nonlinear effects of physisorption on static friction, G.T. Gao, Xiao Cheng Zeng, and Dennis J. Diestler
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
Ice nanotube: What does the unit cell look like?, Kenichiro Koga, Ruben D. Parra, Hideki Tanaka, and Xiao Cheng Zeng
A small-system ensemble Monte Carlo simulation of supersaturated vapor: Evaluation of barrier to nucleation, K.J. Oh and Xiao Cheng Zeng
Molecular dynamics simulation of supersaturated vapor nucleation in slit pore, K. Yasuoka, G.T. Gao, and Xiao Cheng Zeng
1999
A patching model for surface tension and the Tolman length, T.V. Bykov and Xiao Cheng Zeng
A patching model for surface tension of spherical droplet and Tolman length. II, T.V. Bykov and Xiao Cheng Zeng
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
Imaging point defects in a liquid environment: A model AFM study, Kenichiro Koga and Xiao Cheng Zeng
Thermodynamic expansion of nucleation free-energy barrier and size of critical nucleus near the vapor-liquid coexistence, Kenichiro Koga and Xiao Cheng Zeng
Formation free energy of clusters in vapor-liquid nucleation: A Monte Carlo simulation study, K.J. Oh and Xiao Cheng Zeng
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
Confined water in hydrophobic nanopores: Dynamics of freezing into bilayer ice, Jan Slovak, Kenichiro Koga, Hideki Tanaka, and Xiao Cheng Zeng
Molecular dynamics study of a phase-separating fluid mixture under shear flow, Ryoichi Yamamoto and Xiao Cheng Zeng
1998
Validity of Tolman’s equation: How large should a droplet be?, Kenichiro Koga, Xiao Cheng Zeng, and A.K. Shchekin
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
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
Vapor–liquid coexistence of quasi-two-dimensional Stockmayer fluids, G.T. Gao, Xiao Cheng Zeng, and Wenchuan Wang
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
Scanning Motions of an Atomic Force Microscope Tip in Water, Kenichiro Koga and Xiao Cheng Zeng
Freezing of Confined Water: A Bilayer Ice Phase in Hydrophobic Nanopores, Kenichiro Koga, Xiao Cheng Zeng, and Hideki Tanaka
Solvent-induced interactions between hydrophobic and hydrophilic polyatomic sheets in water and hypothetical nonpolar water, Kenichiro Koga, Xiao Cheng Zeng, and Hideki Tanaka
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
Gas–liquid nucleation in two-dimensional fluids, Xiao Cheng Zeng
Thermal nucleation and cavitation in helium-3 fluids, Xiao Cheng Zeng, D.W. Oxtoby, and E. Cheng