Publications

(77) Freddy M. Sime, Jiaqi Jin, Xuming Wang, Collin D. Wick, and Jan D. Miller, “Characterization and simulation of graphite edge surfaces for the analysis of carbonaceous material separation from sulfide ores by flotation,” Minerals Engineering 182, 107590 (2022) DOI: 10.1016/j.mineng.2022.107590. Presentations

(76) A. Shafe, C.D. Wick, A.J. Peters, and G. Li, ‘Effect of atomistic fingerprints on thermomechanical properties of epoxy-diamine thermoset shape memory polymers,’ Polymer 242, 124577 (2022) DOI: 10.1016/j.polymer.2022.124577.

(75) N. Dhariwal, A.S.M. Miraz, W.J. Meng, B.R. Ramachandran, and C.D. Wick, ‘Impact of metal/ceramic interactions on interfacial shear strength: Study of Cr/TiN using a new modified embedded-atom potential,’ Materials & Design 210, 110120 (2021) DOI: 10.1016/j.matdes.2021.110120.

(74) A.S.M. Miraz, W.J. Meng, B.R. Ramachandran, and C.D. Wick, ‘Computational observation of the strengthening of Cu/TiN metal/ceramic interfaces by sub-nanometer interlayers and dopants,’ Applied Surface Sci. 554, 149562 (2021) DOI: 10.1016/j.matdes.2021.110120.

(73) C. Yan, X. Feng, C.D. Wick, A.J. Peters, and G. Li, ‘Machine learning assisted discovery of new thermoset shape memory polymers based on a small training set,’ Polymer, 214, 123351, (2021) DOI: 10.1016/j.polymer.2020.123351.

(72) C.D. Wick, A.J. Peters, and G. Li, ‘Quantifying the contributions of energy storage in a thermoset shape memory polymer with high stress recovery: A molecular dynamics study,’ Polymer, 213, 123319, (2021) DOI: 10.1016/j.polymer.2020.123319.

(71) A.S.M. Miraz, N. Dhariwal, W.J. Meng, B.R. Ramachandran, and C.D. Wick, ‘Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces,’ Materials & Design, 196, 109123, (2020) DOI: 10.1016/j.matdes.2020.109123.

(70) S. Bhasker-Ranganath, C.D. Wick, and B.R. Ramachandran, ‘Computational Insights into the Molecular Mechanisms for Chromium Passivation of Stainless-Steel Surfaces,’ Materials Today Chem. 17, 100298 (2020).

(69) A.S.M. Miraz, E. Williams, W.J. Meng, B.R. Ramachandran, and C.D. Wick, ‘Improvement of Ti/TiN Interfacial Shear Strength by Doping – A First Principles Density Functional Theory Study,’ Applied Surf. Sci. 517, 146185 (2020).

(68) X. Xhang, S. Shao, A.S.M Miraz, C.D. Wick, B.R. Ramachandran, and W.J. Meng, ‘Low Temperature Growth of Cu Thin Films on TiN(001) Templates: Structure and Energetics,’ Materialia 12, 100748 (2020).

(67) J. Jin, X. Wang, C.D. Wick, L.X. Dang, and J.D. Miller, ‘Silica Surface States and their Wetting Characteristics,’ Surface Innovations 8, 145-157 (2019).

(66) A.S.M. Miraz, S. Sun, S. Shao, W.J. Meng, B.R. Ramachandran, and C.D. Wick, ‘Computational Study of Metal/Ceramic Interfacial Adhesion and Barriers to Shear Displacement,’ Comp. Mater. Sci. 168, 104-115 (2019).

(65) Z.H. Swart, A.J. Ulrich, C.D. Wick, and A.D. Radadia, ‘Characterizing the Local Oxidation Nanolithography on Highly Oriented Pyrolytic Graphite,’ Nanotechnology 30, 275301 (2019).

(64) S. Sun, B.R. Ramachandran, and C.D. Wick, ‘Solid, Liquid, and Interfacial Properties of TiAl Alloys: Parameterization of a New Modified Embedded Atom Method Model,’ J. Phys: Condens. Matter 30, 075002 (2018).

(63) X. Zhang, B. Zhang, Y. Mu, S. Shao, C.D. Wick, B.R. Ramachandran, and W.J. Meng, 'Mechanical Failure of Metal/Ceramic Interfacial Regions Under Shear Loading,’ Acta Materialia, 138, 224-236 (2017).

(62) L.X. Dang, G.K. Schenter, and C.D. Wick, 'Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface,’ J. Phys. Chem. C, 121, 10018-10026 (2017).

(61) C.D. Wick, 'A Comparison of Sodium and Hydrogen Halides at the Air-Water Interface,' J. Chem. Phys., 147, 161703 (2017).

(60) C.D. Wick, 'Comparing Hydroxide and Hydronium at the Instantaneous Air-Water Interface Using Polarizable Multi-State Empirical Valence Bond Models, 'Computational and Theoretical Chemistry,' published online (2016 ) DOI: 10.1016/j.comptc.2017.01.036

(59) S.B. Ranganath, A.S. Hassan, B.R. Ramachandran, and C.D. Wick, 'Role of Metal-Lithium Oxide Interfaces in the Extra Lithium Capacity of Metal Oxide Lithium-Ion Battery Anode Materials, ' J. Electrochem. Soc., 163, A2172-A2178 (2016).

(58) A.S. Hassan, K. Moyer, B.R. Ramachandran, and C.D. Wick, 'Comparison of Storage Mechanisms in RuO2, SnO2, SnS2 for Lithium-Ion Battery Anode Materials,' J. Phys. Chem. C, 120, 2036-2046 (2016).

(57) J. Jin, J.D. Miller, L.X. Dang, and C.D. Wick, 'Effect of surface oxidation on interfacial water structure at a pyrite (100) surface as studied by molecular dynamics simulation,' Int. J. Miner. Process., 139, 64-76 (2015).

(56) A.S. Hassan, A. Navulla, L. Meda, B. Ramachandran, C.D. Wick, "Molecular Mechanisms for the Lithiation of Ruthenium Oxide (RuO2) Nanoplates as Lithium-Ion Battery Anode Materials: An Experimentally Motivated Computational Study,' J. Phys. Chem. C, 119, 9705-9713 (2015).

(55) R. Kumar, C. Knight, C.D. Wick, and B. Chen, 'Bringing Reactivity to the Aggregation-Volume-Bias Monte Carlo Based Simulation Framework: Water Nucleation Induced by a Reactive Proton,' J. Phys. Chem. B, 119, 9068-9075 (2015).

(54)J. Jin, J.D. Miller, L.X. Dang, and C.D. Wick,'Effect of Cu2+ activation on interfacial water structure at the sphalerite surface as studied by molecular dynamics simulation,' Int. J. Miner. Process. 145, 66-76 (2015).

(53) C.D. Wick and T.-M. Chang, 'Computational observation of pockets of enhanced water concentration at the 1-octanol/water interface', J. Phys. Chem. B, 28 (17) 7785-7791 (2014).

(52) V.T. Nguyen, P.T.M. Nguyen, L.X. Dang, D. Mei, C.D. Wick, and D.D. Do, 'A comparative study of the adsorption of water and methanol in zeolite BEA: a molecular simulation study', Molecular Simulation, 40 (14) 1113-1124 (2014).

(51) C.D. Wick, 'HCl Accommodation, Dissociation, and Propensity for the Surface of Water,' J. Phys. Chem. A, 117 (47) 12459-12467 (2013).

(50) O.T. Cummings and C.D. Wick, Interfacial Behavior of Simple Inorganic Salts at the Air-Water Interface Investigated With a Polarizable Model with Electrostatic Damping, J. Chem. Phys. published online (2013).

(49) O.T. Cummings and C.D. Wick, Computational study on the effect of alkyl chain length on alkane-water interfacial width, Chem. Phys. Lett., 556, 65-69 (2013).

(48) H. Wu, O.T. Cummings, and C.D. Wick, Computational investigation on the effect of alumina hydration on lithium ion mobility in poly(ethylene oxide) LiClO4 electrolytes, J. Phys. Chem. B, 116, 14922-14932 (2012)

(47) C.D. Wick, A.J. Lee, and S.W. Rick, How intermolecular charge transfer influences the air-water interface, J. Chem. Phys., 137, 154701 (2012).

(46) S.J. Keasler, S.M. Charan, C.D. Wick, I.G. Economou, and J.I. Siepmann, Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers, J. Phys. Chem. B, 116, 11234-11246 (2012).

(45) C.D. Wick, Hydronium behavior at the air-water interface with a polarizable multi-state empirical valence bond model, J. Phys. Chem. C,116, 4026-4038 (2012).

(44) C.D. Wick, T.-M. Chang, J.A. Slocum, and O.T. Cummings, Computational investigation of the n-alkane-water interface with many-body potentials: the effect of chain length and ion distributions, J. Phys. Chem. C, 116, 783-790 (2012).

(43) C.D. Wick and O.T. Cummings, Understanding the factors that contribute to ion interfacial behavior, Chem. Phys. Lett. 513, 4-6 (2011), Cover article.

(42) L.X. Dang and C.D. Wick, Anion Effects on Interfacial Absorption of Gases in Ionic Liquids. A Molecular Dynamics Study, J. Phys. Chem. B, 115, 6964- 6970 (2011).

(41) X. Sun, C.D. Wick, B. McGrail, P. Thallapally, and L.X. Dang, Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp), J. Phys. Chem., 115, 2842-2849 (2011).

(40) X. Sun, C.D. Wick, B. McGrail, P. Thallapally, and L.X. Dang, Molecular mechanism of hydrocarbons binding to the metal-organic framework, Chem. Phys. Lett., 501, 455-460 (2011).

(39) O.T. Cummings and C.D. Wick, Computational study of cation influence on anion propensity for the air-water interface, Chem. Phys. Lett., 500, 41-45 (2010).

(38) X. Sun, C.D. Wick, and L.X. Dang, Computational study of ion distributions at the air/liquid methanol interface, J. Phys. Chem. A, 115, 5767-5773 (2011).

(37) C.D. Wick, T.-M. Chang, and L.X. Dang, Molecular mechanism of CO2 and SO2 molecules binding to the air/liquid interface of 1-butyl-3-methylimidazolium tetrafluoroborate: A molecular dynamics study with polarizable potential models, J. Phys. Chem.B, 114, 14965-14971 (2010) , Cover article.

(36) C.D. Wick, B. Chen, and K.T. Valsaraj, Computational investigation of the influence of surfactants on the air-water interfacial behavior of polycyclic aromatic hydrocarbons, J. Phys. Chem. C, 114, 14520-14527 (2010), Cover article.

(35) C.D. Wick and L.X. Dang, The behavior of NaOH at the air-water interface, a computational study. J. Chem. Phys., 133, 084503 (2010).

(34) H. Wu and C.D. Wick, Computational Investigation on the Role of Plasticizers on Ion Conductivity in Poly(ethylene oxide) LiTFSI Electrolytes, Macromolecules, 43, 3502-3510 (2010).

(33) C.D. Wick, and L.X. Dang, Computational Investigation of the Influence of Organic-Aqueous Interfaces on NaCl Dissociation Dynamics, J. Chem. Phys., 132, 044702 (2010).

(32) X. Sun, C.D. Wick, and L.X. Dang, Computational Studies of Aqueous Interfaces of SrCl2 Salt Solutions, J. Phys. Chem. B, 113, 13993-13997 (2009).

(31) C.D. Wick, Electrostatic dampening dampens the anion propensity for the air-water interface, J. Chem. Phys. 131, 084715 (2009).

(30) C.D. Wick and L.X. Dang, Investigating hydroxide anion interfacial activity by classical and multi-state empirical valence bond molecular dynamics simulations, J. Phys. Chem. A, 113, 6356-6364 (2009), Cover article.

(29) C.D. Wick, NaCl dissociation dynamics at the air-water interface, J. Phys. Chem. C, 113, 2497-2502 (2008).

(28) C.D. Wick and S.S. Xantheas, Computational investigation of interfacial and bulk chloride and iodide first solvation shell aqueous structure, J. Phys. Chem. B, 113, 4141-4146 (2008), Cover article.

(27) C.D. Wick and L.X. Dang, 'Recent advances in understanding the transfer of polarizable ions across aqueous interfaces' Chem. Phys. Lett., in press, Invited Review, Cover article.

(26) C.D. Wick and L.X. Dang, 'Molecular dynamics study of ion transfer and distribution at the interface of water and 1,2-dichloroethane,' J. Phys. Chem. C, 112, 647-649 (2008), Cover article.

(25) C.D. Wick, I.F.W. Kuo, C.J. Mundy, and L.X. Dang, 'The effect of polarizability for the understanding of the molecular structure of aqueous interfaces,' J. Chem. Theo. Comput. 3, 2002-2010 (2007), Invited Review.

(24) C.D. Wick and L.X. Dang, 'Hydroxyl radical transfer between interface and bulk from transition path sampling,' Chem. Phys. Lett., 444, 66-70 (2007).

(23) C.D. Wick and L.X. Dang 'Molecule mechanism of transporting a polarizable iodide anion across the water-CCl4 liquid/liquid interface,' J. Chem. Phys, 126, 134702 (1-4) (2007).

(22) C.D. Wick, L.X. Dang, and P. Jungwirth, 'Simulated Surface Potentials at the Vapor-Water Interface for the KCl Aqueous Electrolyte Solution,' J. Chem. Phys, 125, 024706 (1-4) (2006).

(21) C.D. Wick and L.X. Dang, 'Computational observation of enhanced solvation of the hydroxyl radical with increased NaCl concentration,' J. Phys. Chem. B, 110, 8917-8920 (2006), Cover article

(20) C.D. Wick, J.I. Siepmann, A.R. Sheth, and D.J.V. Grant, 'Monte Carlo calculations for the solid-state properties of warfarin sodium 2-propanol solvate,' Cryst. Growth Design, 6, 1318-1323 (2006).

(19) C.D. and L.X. Dang, 'The distribution, structure, and dynamics of cesium and iodide ions at the H2O-vapor and H2O-CCl4 interfaces,' J. Phys. Chem. B, 110, 6824-6831 (2006).

(18) C.D. Wick and G.K. Schenter, 'Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water,' J. Chem. Phys., 124, 114505-(1-6) (2006).

(17) C.D. Wick, J.M. Stubbs, L. Zhang, N. Rai, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 7. United-atom description for amines, amides, nitriles, pyridine, and pyridine,' J. Phys, Chem. B, 109, 18974-18982 (2005).

(16) C.D. Wick and L.X. Dang, 'Investigating pressure effects on structural and dynamical properties of liquid methanol with many-body interactions,' J. Chem. Phys., 123, 184503-(1-7) (2005).

(15) C.D. Wick, J.I. Siepmann, and D.N. Theodorou, 'Microscopic origins for the favorable solvation of carbonate ether copolymers in carbon dioxide,' J. Am. Chem. Soc., 127, 12338-12342 (2005).

(14) C.D. Wick and L.X. Dang, 'Diffusion at the liquid-vapor interface of an aqueous ionic solution utilizing a dual simulation technique,' J. Phys. Chem. B, 109, 15574-15579 (2005).

(13) L. Sun, C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature dependence of hydrogen bonding: An investigation of the retention of primary and secondary alcohols in gas-liquid chromatography,' J. Phys. Chem. B, 109, 15118-15125 (2005).

(12) J.-S. Lee, C.D. Wick, J.M. Stubbs, and J.I. Siepmann, 'Simulating the vapour-liquid equilibria of large cyclic alkanes,' Mol. Phys., 103, 99-104 (2005).

(11) C.D. Wick and D.N. Theodorou, 'Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties for poly(ethylene oxide),' Macromolecules, 37, 7026-7033 (2004).

(10) C. D. Wick, J.I. Siepmann, and M.R. Schure, 'Simulation studies on the effects of mobile phase modification in liquid chromatography,' Anal. Chem. 76, 2886-2892 (2004).

(9) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature dependence of transfer properties: Importance of heat capacity effects.' J. Phys. Chem. B, 107, 10623-10627 (2003).

(8) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Molecular simulation of concurrent gas-liquid interfacial adsorption and partitioning in gas-liquid chromatography,' Anal. Chem., 74, 3518-3524 (2002).

(7) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: experiment and simulation,' J. Chromatogr. A, 954. 181-190 (2002).

(6) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Influence of analyte overloading on retention in gas-liquid chromatography: A molecular simulation view,' Anal. Chem., 74, 37-44 (2002).

(5) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Simulation studies of retention in isotropic and oriented liquid n-octadecane,' J. Phys. Chem. B, 105, 10961-10966 (2001).

(4) C.J. Cramer et al., 'Cooperative molecular modeling exercise$-1òôthe hypersurface as classroom,' J. Chem. Ed., 78, 1202-1205 (2001).-A

(3) C.D. Wick, M.G. Martin, J.I. Siepmann, and M.R. Schure, 'Simulating retention in gas-liquid chromatography: Benzene, toluene, and xylene solutes,' Intl. J. Thermophys., 22, 111-122 (2001).

(2) C.D. Wick, M.G. Martin, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and of alkylbenzenes', J. Phys. Chem. B, 104, 8008-8016 (2000).

(1) C.D. Wick and J. I. Siepmann, 'Self-adapting fixed-endpoint configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions', Macromolecules, 33, 7207-7218 (2000).