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The
Lab of Molecular and Materials Simulation
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| Introduction | Group Members | Research | Publications | Contact |
2008
08-1. Zhang X.R., Cao D.P., and Wang W.C., Formation of New Morphologies of Surfactant-Inorganic-Water Systems under Spherical Confinements, J. Phys. Chem. C 2008, 112, 2943-2948
08-2. Ding
B.J., Huang S.P., and
Wang W.C., Structure and
hydrothermal stability of Re(VII)每Oxo species grafted onto H-ZSM-5: A DFT
study, Journal of Molecular Structure: THEOCHEM 2008, 851, 207-212
08-4. Cheng, D.; Wang, W.; Huang, S.; Cao, D.
08-5. Lan, J.; Cheng, D.; Cao, D.; Wang, W., Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations, J. Phys. Chem. C 2008, 112(14), 5598-5604
08-6. Ni R., Cao D.P., and Wang W.C., Release of Lysozyme from the Branched Polyelectrolyte-Lysozyme Complexation, J. Phys. Chem. B 2008, 112 (14), 4393-4400
08-7. Liu, J., Cao D.P., Zhang L.Q., Molecular Dynamics Study on Nanoparticle Diffusion in Polymer Melts: A Test of the Stokes-Einstein Law, J. Phys. Chem. C 2008, 112 (17), 6653-6661
08-8. Zheng, F.; Zhang, X.; Wang, W., Macrophase and Microphase Separations for Surfactants Adsorbed on Solid Surfaces: A Gauge Cell Monte Carlo Study in the Lattice Model, Langmuir 2008, 24, 4661-4669
08-9. Ding B.J., Huang S.P., and Wang W.C., Methane activation over Ag-exchanged ZSM-5 zeolites: A theoretical study , Applied Surface Science 2008, 254, 4944-4948
08-10. Tu W.X., Cao S.J., Yang L.P., Wang W.C., Modification effects of magnetic supports and bimetallic structures on palladium nanocluster catalysts, Chemical Engineering Journal 2008, In Press
08-11. Cheng, D., Wang, W., Huang, S.
08-12. Ni R., Cao D.P., Wang W.C., and A. Jusufi, Conformation of a Spherical Polyelectrolyte Brush in the Presence of Oppositely Charged Linear Polyelectrolytes, Macromolecules 2008, In Press
08-13. Feng Z.K., Zhang X.R. and Wang W.C., Adsorption of fluids in a pore with chemical heterogeneities: The cooperative effect, Physical Review E 2008, 77, 051603
2007
07-1. Shao X.H., Wang W.C., and Zhang X.J., Experimental measurements and computer simulation of methane adsorption on activated carbon fibers, Carbon 2007, 45, 188每195
07-2. Cheng D.J.,
Wang W.C., and Huang S.P., Thermal Evolution
of a Platinum Cluster Encapsulated in Carbon Nanotubes, J. Phys. Chem. C 2007, 111, 1631-1637
07-3. Cao D.P.
and Wu J.Z., Density functional theory
for a primitive model of nanoparticle-block copolymer mixtures, J. Chem. Phys. 2007, 126, 144912
07-4. Zheng
F.X., Zhang X.R., and
Wang
W.C., Bridge Structure: An Intermediate
State for a Morphological Transition in Confined Amphiphile/Water Systems, J. Phys. Chem.
C 2007, 111, 7144-7151
07-5. Cheng D.J.,
Wang W.C., and Huang S.P., Thermal Evolution of Pd and Pd-Pt Clusters Supported
on MgO(100), J.
Phys. Chem. C
2007, 111, 8037-8042
07-6. Pan
Y., Cheng D.J., Huang S.P., and Wang W.C., Melting behavior of core-shell structured Ag-Rh bimetallic
clusters, Chinese Phys. Lett.
2007, 111, 8037-8042
07-7. Zhang
X.R., Chen B., Dong W., and
Wang
W.C., Surfactant
Adsorption on Solid Surfaces: Recognition between Heterogeneous Surfaces and
Adsorbed Surfactant Aggregates,
Langmuir,
07-8. Ni R., Cao D.P., and Wang W.C., Nanopattern of
the Inner Surface of Carbon
07-9. Cheng D.J.,
Wang W.C., and
Huang S.P., Core-shell structured bimetallic
clusters and nanowires, Journal of Physics: Condensed
Matter 2007, 19,
356217
07-10. Zhang X.R., Chen G.J., and Wang W.C., Confinement induced critical
micelle concentration shift, J.
Chem. Phys. 2007, 127, 034506
07-11.
07-12. Zhang
X.R., Chen B.H., and Wang Z.H., Computer simulation of adsorption kinetics
of surfactants on solid surfaces, Journal
of Colloid and Interface Science 2007,
313,
414每422
07-13.
07-14.
07-15.
07-16.
07-17.
07-18.
07-19.
07-20.
07-21. Cheng
D.J., Liu X.,
07-22. Yue
H.Y., Yuan Q.P. and Wang W.C., Purification of phenylalanine ammonia-lyase
in PEG1000/Na2SO4 aqueous two-phase system by a two-step extraction, Biochemical
Engineering Journal, 2007, 37(3), 231-237
07-23. Liu
Z.P. and Wang W.C., Force field refinement and molecular simulations of
imidazolium-based ionic liquids, ACS Symposium Series, 2007, 975(Ionic
Liquids IV), 70-85
2006
06-1. Cao D.P., Zhu M.H., and Wang W.C., Microstructure and self-assembly of inhomogeneous
rigid rodlike chains between two neutral surfaces: A hybrid density functional
approach. Journal of Physical Chemistry B, 2006. 110(43): p. 21882-21889.
06-2. Cao D.P., Adhesive energy of separating single single-walled carbon nanotube from
bundles. Abstracts of Papers of the American Chemical Society,
2006. 231.
06-3. Cao D.P., Jiang T., and Wu J.Z., A hybrid method for predicting the microstructure
of polymers with complex architecture: Combination of single-chain simulation
with density functional theory. Journal of Chemical Physics, 2006.
124(16).
06-4. Cheng D.J., Huang S.P., and Wang W.C.,
Thermal behavior of core-shell and three-shell
layered clusters: Melting of Cu1Au54 and Cu12Au43. Physical Review
B, 2006, 74(6), 064117.
06-5. Cheng D.J., Wang W.C., and Huang S.P., The onion-ring structure for Pd-Pt bimetallic
clusters. Journal of Physical Chemistry B, 2006. 110(33): p. 16193-16196.
06-6. Guo X.D., Huang S.P., Teng J.W., and Xie Z.K., Study on the adsorption of water on Na(n)ZSM-5 type zeolite: Molecular
simulation. Acta Physico-Chimica Sinica, 2006. 22(3): p. 270-274.
06-7. Liu Z.P., Wu X.P., and Wang W.C., A novel united-atom force field for imidazolium-based
ionic liquids. Physical Chemistry Chemical Physics, 2006. 8(9):
p. 1096-1104.
06-8. Lu G.W., Wang X.Q., Xu D., Xia H.R., Li C.X., Wang
Z.H., and Wang W.C., A spectroscopy investigation of MnHg(SCN)(4)(H2O)(2) (C4H9NO)(2) crystals.
Materials Chemistry and Physics, 2006. 100(1): p. 187-192.
06-9. Peng X. and W.C. Wang, Molecular simulation for the chemical equilibrium
of methane steam reforming in slit pores. Chemical Journal of Chinese
Universities-Chinese, 2006. 27(8):
p. 1530-1534.
06-10. Peng X., Wang W.C., Xue R.S., and Shen Z.M., Adsorption
separation of CH4/CO2 on mesocarbon microbeads: Experiment and modeling.
Aiche Journal, 2006. 52(3):
p. 994-1003.
06-11. Tu W.X., Fukui K., Miyazaki A., and Enoki
T., Magnetic and electronic properties of palladium nanoparticles coated with
pi-conjugated tetrathiafulvalenes derivative. Journal of Physical Chemistry
B, 2006. 110(42): p. 20895-20900.
06-12. Wang W.C. and Liu Z.P., Force
fields and simulation on imidazolium based ionic liquids. Abstracts
of Papers of the American Chemical Society, 2006. 231.
06-13. Cheng D.J., Huang S.P. and Wang
W.C., The structure of 55-atom Cu-Au
bimetallic clusters: Monte Carlo study, European Physical Journal D,
2006. 39, p. 41-48.
06-14. Cheng D.J., Huang S.P. and Wang
W.C.ㄛStructures
of small Pd每Pt bimetallic clusters by Monte Carlo simulation, Chemical Physics, 2006, 330, p. 423每430.
06-15. Yang L.P. and Tu W.X., Structures of small Pd每Pt bimetallic clusters
by Monte Carlo simulation, Acta Physico-Chimica Sinica, 2006. 22(4):
p. 513-516.
06-16. Zheng F.X., Zhang X.R.,
Wang W.C., and Dong W., Adsorption and Morphology Transition of Surfactants
on Hydrophobic Surfaces: A Lattice Monte Carlo Study,
Langmuir 2006, 22, 11214-11223.
06-17. Ni R., Cao D.P., and Wang W.C., A
Monte Carlo Study of Spherical Electrical Double Layer of Macroions-Polyelectrolytes Systems
in Salt Free Solutions, J.
Phys. Chem. B 2006, 110, 26232-26239.
06-18. Lu G.W., Lan J.H., Li C.X., Wang W.C., and Wang C.L.,
Theoretical Study of CCl4 Adsorption
and Hydrogenation on a Pt (111) Surface, J. Phys. Chem. B 2006, 110, 24541-24548.
06-19. Zhang X.R.
and Wang W.C., Square-well fluids in confined space
with discretely attractive wall-fluid potentials: Critical point shift, Physical
Review E 2006, 74, 062601.
05-1. Fang Q.H., Huang S.P., and Wang W.C., Intercalation of dimethyl sulphoxide in kaolinite:
Molecular dynamics simulation study. Chemical Physics Letters,
2005. 411(1-3): p. 233-237.
05-2. Guo X.D., Huang S.P., Teng J.W., and Xie Z.K., Adsorption of isobutene on Na(n)ZSM-5 type zeolite with various Si/Al
ratios: Molecular simulation study. Chinese Journal of Chemistry,
2005. 23(12): p. 1593-1599.
05-3. Hu R., Huang S.P., Liu Z.P., and Wang W.C.,
Water formation on Pt(111) surfaces at high temperatures studied by kinetic
Monte Carlo simulations. Applied Surface Science, 2005. 242(3-4): p. 353-361.
05-4. Liu Z.P., Wang W.C., and Li Y.G., An equation of state for electrolyte solutions
by a combination of low-density expansion of non-primitive mean spherical
approximation and statistical associating fluid theory. Fluid Phase
Equilibria, 2005. 227(2): p.
147-156.
05-5. Lu G.W., Li C.X., Wang W.C., and Wang Z.H., A Monte Carlo simulation on structure and thermodynamics of potassium
nitrate electrolyte solution. Molecular Physics, 2005. 103(5): p. 599-610.
05-6. Lu G.W., Li C.X., Wang W.C., Wang Z.H., Guan J.T.,
and Xia H.R., Lattice vibration modes and thermal conductivity of potassium dihydrogen
phosphate crystal studying by Raman spectroscopy. Materials Science
and Engineering B-Solid State Materials for Advanced Technology, 2005.
116(1): p. 47-53.
05-7. Peng X., Wang W.C., and 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(2):
p. 138-149.
05-8. Tu W.X. and Liu H.F., Synthesis of polymer-stabilized platinum/ruthenium bimetallic colloids
and their catalytic properties for selective hydrogenation of crotonaldehyde.
Chinese Journal of Polymer Science, 2005. 23(5): p. 487-495.
05-9. Tu W.X., He B.L., Liu H.F., Luo X.L., and Liang X.,
Catalytic properties of polymer-stabilized colloidal metal nanoparticles
synthesized by microwave irradiation. Chinese Journal of Polymer Science,
2005. 23(2): p. 211-217.
05-10. Wu X.P., Liu Z.P., and Wang W.C., Molecular dynamics simulation of gas solubility
in room temperature ionic liquids. Acta Physico-Chimica Sinica,
2005. 21(10): p. 1138-1142.
05-11. Wu X.P. and Liu Z.P., Computer
simulation study of the mixtures of room temperature ionic liquid bmim BF4
and water. Acta Physico-Chimica Sinica, 2005. 21(9): p. 1036-1041.
05-12. Wu X.P., Liu Z.P., Huang S.P.,
and Wang W.C., Molecular dynamics simulation of room-temperature
ionic liquid mixture of bmim BF4 and acetonitrile by a refined force field.
Physical Chemistry Chemical Physics, 2005. 7(14): p. 2771-2779.
05-13. Pan Y., Huang S.P., and Wang
W.C., Molecular dynamics simulation
of shell-symmetric Pd nanoclusters. Molecular Simulation, 2005.
31: p. 1057-1061.
2004
04-1. Cao, D.P., Zhang X.R., Shen Z.G., Chen J.F., and Yun J., Density functional theory of adsorption and phase behavior of the Lennard-Jones
fluids confined in MCM-41 with a finite thickness. Colloids and Surfaces
a-Physicochemical and Engineering Aspects, 2004. 247(1-3): p. 91-98.
04-2. Cao, D.P., Shen Z.G., Chen J.F., and Zhang X.R., Experiment, molecular simulation and density functional theory for investigation
of fluid confined in MCM-41. Microporous and Mesoporous Materials,
2004. 67(2-3): p. 159-166.
04-3. Chen, X.M., Huang S.P., and Wang W.C., Adsorption of benzene-ethylene alkylation system
in ZSM-5 under supercritical condition by molecular simulation. Acta
Chimica Sinica, 2004. 62(17):
p. 1653-1657.
04-4. Chen, J.F., Wang G.Q., Zeng X.F., Zhao H.Y., Cao
D.P., Yun J., and Tan C.K., Toughening of polypropylene-ethylene copolymer with nanosized CaCO3 and
styrene-butadiene-styrene. Journal of Applied Polymer Science,
2004. 94(2): p. 796-802.
04-5. Chen J.F., He T.B., Wu W., Cao D.P., Yun J., and
Tan C.K., Adsorption of sodium salt of poly(acrylic) acid (PAANa) on nano-sized
CaCO3 and dispersion of nano-sized CaCO3 in water. Colloids and Surfaces
a-Physicochemical and Engineering Aspects, 2004. 232(2-3): p. 163-168.
04-6. Chen J.F., Li Y.L., Wang Y.H., Yun J., and Cao D.P.,
Preparation and characterization of zinc sulfide nanoparticles under high-gravity
environment. Materials Research Bulletin, 2004. 39(2): p. 185-194.
04-7. Fang Q.H., Huang S.P., Liu Z.P., and Wang W.C., Molecular dynamics simulation of magnesium-montmorillonite hydrates.
Acta Chimica Sinica, 2004. 62(24):
p. 2407-2414.
04-8. Huang S.P. and Wang W.C., Structural and dynamic properties of amorphous silicon: Tight-binding
molecular dynamics simulation. Chinese Physics Letters, 2004. 21(12): p. 2482-2485.
04-9. Huang S.P., Yoshida F., and Wang W.C., The structural and dynamical properties of
ZnCl2 melt - a molecular dynamics simulation study. Journal of Molecular
Liquids, 2004. 115(2-3): p.
81-88.
04-10. Le Y., Chen J.F., and Wang W.C., Determination of pore size distribution of silica hollow microspheres
by experiment and simulation. Acta Physico-Chimica Sinica, 2004.
20(11): p. 1303-1307.
04-11. Le Y., Chen J.F., and Wang W.C., Study on the silica hollow spheres by experiment and molecular simulation.
Applied Surface Science, 2004. 230(1-4): p. 319-326.
04-12. Le Y., Chen J.F., Wang J.X., Shao L., and Wang W.C., A
novel pathway for synthesis of silica hollow spheres with mesostructured walls.
Materials Letters, 2004. 58(15):
p. 2105-2108.
04-13. Liu Z.P., Huang S.P., and Wang W.C., A refined force field for
molecular simulation of imidazolium-based ionic liquids. Journal of Physical
Chemistry B, 2004. 108(34): p. 12978-12989.
04-14. Liu B., Wang W.C., and Zhang X.R., A hybrid cylindrical model
for characterization of MCM-41 by density functional theory. Physical Chemistry
Chemical Physics, 2004. 6(15): p. 3985-3990.
04-15. Lu G.W., Li C.X., Wang W.C., and Wang Z.H., Structure
of KNO3 electrolyte solutions: a Monte Carlo study. Fluid Phase Equilibria,
2004. 225(1-2): p. 1-11.
04-16. Lu G.W., Li C.X., Wang W.C., and Wang Z.H.,
Electrostatic energy calculation and parameter optimization in computer
molecular simulation. Chinese Journal of Chemical Physics, 2004.
17(5): p. 547-553.
04-17. Lu G.W., Li C.X., Wang W.C., Wang Z.H., Wang Z.M., Yuan D.R.,
and Xia H.R., Raman scattering spectra
of La3Ga5SiO14 (LGS) crystals. Physica Status Solidi B-Basic Research,
2004. 241(2): p. 439-446.
04-18. Shao X.H., Wang W.C., Xue R.S., and Shen Z.M., Adsorption
of methane and hydrogen on mesocarbon microbeads by experiment and molecular
simulation. Journal of Physical Chemistry B, 2004. 108(9): p. 2970-2978.
04-19. Shao X.H., Huang S.P., Shen Z.G., and Chen J.F., Adsorption
study of methane on activated meso-carbon microbeads by density functional
theory. Chinese Journal of Chemistry, 2004. 22(2): p. 142-147.
04-20. Zhang X.R., Wang W.C., and Jiang G.F., A potential model for interaction between the Lennard-Jones cylindrical
wall and fluid molecules. Fluid Phase Equilibria, 2004. 218(2): p. 239-246.
2003
03-1. Zhang X.R., Shen Z.G., Chen J.F., and Wang W.C., Adsorption of linear ethane molecules in MCM-41 by molecular simulation.
Acta Physica Sinica, 2003. 52(1): p. 163-168.
03-2. Cao D.P., Zhang X.R., Chen J.F., Wang W.C., and Yun J., Optimization of single-walled carbon nanotube arrays for methane storage
at room temperature. Journal of Physical Chemistry B, 2003. 107(48): p. 13286-13292.
03-3. Cao D.P., Zhang X.R., Chen J.F., and Yun J.,Local diffusion coefficient of supercritical methane in activated carbon
by molecular simulation. Carbon, 2003. 41(13): p. 2686-2689.
03-4. Li C.X., Tian R., Lu G.W., Wang Z.H., and Wang W.C.,
Monte Carlo simulation on model fluid of electrolyte solution. Acta
Chimica Sinica, 2003. 61(2):
p. 175-180.
03-5. Lu G.W., Li C.X., Wang W.C., Wang Z.H., Xia H.R.,
and Zhao P., Raman investigation of lattice vibration modes and thermal conductivity
of Nd-doped zircon-type laser crystals. Materials Science and Engineering
B-Solid State Materials for Advanced Technology, 2003. 98(2): p. 156-160.
03-6. Lu G.W., Li C.X., Wang W.C., Wang Z.H., Xia H.R.,
Sun, X., and Gao Z.S., Study on the configuration of anion clusters in solid-liquid interface
of KDP crystals with density functional theory. Acta Chimica Sinica,
2003. 61(2): p. 181-185.
03-7. Lu G.W., Li C.X., Wang W.C., Wang Z.H., Xia H.R.,
Zhang H.J., Meng X.L., and Li L.X., Lattice vibration and absorbance of Er : Yb : YCOB single crystals.
Chemical Physics Letters, 2003. 368(3-4):
p. 269-275.
03-8. Shao X.H., Huang S.P., and Wang W.C., Separation of CCl4 from air by Kierlik-Rosinberg's
DFT method on activated carbon. Acta Chimica Sinica, 2003. 61(11):
p. 1740-1746.
03-9. Shao X.H., Zhang X.R., and Wang W.C., Comparison of density functional theory and
molecular simulation methods for pore size distribution of mesoporous materials.
Acta Physico-Chimica Sinica, 2003. 19(6): p. 538-542.
03-10. Yoshida F., Horiike K., and Huang S.P., An analytic formula for the concentration profile of secreted molecules
in intercellular signaling - A case of non-uniform secretion rate in magnitude
and direction. Journal of the Physical Society of Japan, 2003.
72(3): p. 743-750.
03-11. Zhang X.R., Cao D.P., and Wang W.C., The effect of discrete attractive fluid-wall
interaction potentials on adsorption isotherms of Lennard-Jones fluid in cylindrical
pores. Journal of Chemical Physics, 2003. 119(23): p. 12586-12592.
03-12. Zhang X.R., Wang W.C., Chen J.F., and Shen Z.G., Characterization of a sample
of single-walled carbon nanotube array by nitrogen adsorption isotherm and
density functional theory. Langmuir, 2003. 19(15): p. 6088-6096.
03-13. Zhang X.R., Cao D.P., and Chen J.F., Hydrogen adsorption storage on single-walled carbon nanotube arrays by
a combination of classical potential and density functional theory. Journal
of Physical Chemistry B, 2003. 107(21):
p. 4942-4950.
02-1. Cao D.P., Wang W.C., Shen Z.G., and Chen J.F., Determination of pore size distribution and adsorption of methane and
CCl4 on activated carbon by molecular simulation. Carbon, 2002.
40(13): p. 2359-2365.
02-2. Cao D.P., Wang W.C., and Duan X., Grand canonical Monte Carlo simulation for
determination of optimum parameters for adsorption of supercritical methane
in pillared layered pores. Journal of Colloid and Interface Science,
2002. 254(1): p. 1-7.
02-3. Cao D.P. and Wang W.C., Computer simulation of adsorption of CCl4 in activated carbon and layered
pillared materials at ambient temperature. Physical Chemistry Chemical
Physics, 2002. 4(15): p. 3720-3726.
02-4. Cao D.P. and Wang W.C., Grand canonical ensemble Monte Carlo simulation for determination of pore
size of activated carbon. Chemical Journal of Chinese Universities-Chinese,
2002. 23(5): p. 910-914.
02-5. Cao D.P., Chen J.F., Shen Z.G., Zhang X.R., and Wang W.C., Adsorption of nitrogen in MCM-41: Experiment and molecular simulation. Acta Chimica Sinica, 2002. 60(5): p. 820-824.
02-6. Hu Y., Liu H.L., and Wang W.C., Molecular thermodynamics concerning complex
materials. Fluid Phase Equilibria, 2002. 194: p. 97-106.
02-7. Zhang X.R., Ethane
adsorption in single walled carbon nanotube by density functional theory.
Chinese Journal of Chemical Engineering, 2002. 10(6):
p. 644-649.
02-8. Zhang X.R. and Wang W.C., Characterization of mesoporous MCM-41 adsorbents
by computer simulation and adsorption isotherm. Acta Chimica Sinica,
2002. 60(9): p. 1606-1612.
02-9. Zhang X.R. and Wang W.C., A density functional study of hydrogen adsorption in single-walled carbon
nanotube arrays. Acta Chimica Sinica, 2002. 60(8): p. 1396-1404.
02-10. Zhang X.R. and Wang W.C., Molecular
simulation on adsorption of methane in mesopore MCM-41. Acta Physico-Chimica
Sinica, 2002. 18(8): p. 680-685.
02-11. Zhang X.R. and Wang W.C., Adsorption
of linear ethane molecules in single walled carbon nanotube arrays by molecular
simulation. Physical Chemistry Chemical Physics, 2002. 4(13): p. 3048-3054.
02-12. Zhang X.R. and Wang W.C., Methane adsorption in single-walled carbon
nanotubes arrays by molecular simulation and density functional theory.
Fluid Phase Equilibria, 2002. 194:
p. 289-295.
02-13. Zhou J., Zhu Y., Wang W.C., Lu X.H., Wang Y.R., Shi J., Molecular
dynamics study of supercritical aqueous sodium chloride solutions. Acta
Physico-Chimica Sinica, 2002. 18(3):
p. 207-212.
2001
01-1. Cao D.P. and Wang W.C., Molecular simulation of adsorption of supercritical methane in pillared
zirconium chloride. Acta Chimica Sinica, 2001, 59(11): p. 1898-1903.
01-2. Cao D.P. and Wang W.C., Coordination number model and Monte Carlo simulation for highly asymmetric
square well fluid mixtures. Fluid Phase Equilibria, 2001, 191(1-2):
p. 111-126.
01-3. Cao D.P., Wang W.C., Shen Z.G., and Chen J.F., Determination of optimum pressure for supercritical methane adsorbed in
nano-material. Acta Physico-Chimica Sinica, 2001, 17(10): p. 940-943.
01-4. Cao D.P. and Wang W.C., Grand canonical Monte Carlo simulation of methane adsorbed in layered
pillared pores. Physical Chemistry Chemical Physics, 2001. 3(15): p. 3150-3155.
01-5. Cao D.P., Duan X., and Jiao Q.Z., Monte Carlo simulation of natural gas adsorption storage in pillared layered
material. Acta Chimica Sinica, 2001. 59(2): p. 297-300.
01-6. Feng W., Wen H., Xu Z.H., and Wang W.C., Perturbed hard-sphere-chain theory modeling of vapor-liquid equilibria
of high concentration polymer and copolymer systems. Fluid Phase Equilibria,
2001. 183: p. 99-109.
01-7. Jin W.Z. and Wang W.C., Computer simulation of adsorption of a Stockmayer molecule chlorodifluoromethane
in activated carbon slit pores. Journal of Chemical Physics, 2001.
114(22): p. 10163-10169.
01-8. Li C.X. and Wang W.C., A surface tension model for liquid mixtures based on NRTL equation. Chinese Journal of Chemical Engineering, 2001. 9(1): p. 45-50.
01-9. Wang W.C. and Chen G.J., Festschrift in honour of professor Tian-Min Guo - A collection of papers
in honour of Professor Tian-Min Guo on the occasion of his 70th birthday -
Editorial. Chemical Engineering Science, 2001. 56(24): p. 6803-6804.
01-10. Zhang X.R. and Wang W.C., A
potential model for cylindrical pores. Chinese Journal of Chemical
Engineering, 2001. 9(4): p.
348-353.
01-11. Zhang X.R., Wang W.C., and Qu Y.X., Molecular simulation on adsorption of methane in single wall carbon nanotubes.
Acta Chimica Sinica, 2001. 59(4): p. 479-485.
01-12. Zhong C.L., Yang Q.Y., and Wang W.C., Correlation and prediction of thermal conductivity of amorphous polymers
(vol 181, pg 195, 2001). Fluid Phase Equilibria, 2001. 192(1-2): p. 209-209.
01-13. Zhong C.L., Yang Q.Y., and Wang W.C., A group contribution model for the prediction of the thermal conductivity
of polymer melts. Industrial & Engineering Chemistry Research,
2001. 40(19): p. 4151-4153.
01-14. Zhong C.L., Yang Q.Y., and Wang W.C., Correlation and prediction of the thermal conductivity of amorphous polymers.
Fluid Phase Equilibria, 2001. 181(1-2): p. 195-202.
01-15. Zhou J., Lu X.H., Wang Y.R., Shi J., and Wang W.C., Molecular
dynamics study of aqueous sodium chloride solutions of different concentrations.
Acta Chimica Sinica, 2001. 59(12): p. 2070-2075.
01-16. Zhou J. and Wang W.C., Gibbs
ensemble Monte Carlo simulation of adsorption equilibrium of methane.
Acta Physico-Chimica Sinica, 2001. 17(8):
p. 723-727.
01-17. Zhou J., Wang W.C., and Zhong C.L., Molecular dynamics investigation of benzene in supercritical water.
Chinese Journal of Chemical Engineering, 2001. 9(2): p. 196-199.
01-18. Zhou J. and Wang W.C., Molecular
simulation of carbon dioxide adsorbed in a slit carbon pore. Chinese
Journal of Chemical Engineering, 2001. 9(1):
p. 34-38.