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Cummings, Peter T.
Associate Dean for Research, School of Engineering
John R. Hall Professor of Chemical and Biomolecular Engineering

Research Information

  • Molecular Modeling of Fluids. We apply the techniques of molecular simulation and molecular theory to understand the properties of fluid systems, particularly aqueous systems, supercritical fluid mixtures and fluids with nanoscale structure (such as reversed micelles in supercritical fluids and polyelectrolytes).

  • Computational Nanoscience. We are interested in nanostructured systems, such as hybrid organic-inorganic nanocomposites, the nanoscale complexity found at metal oxide/aqueous solution interfaces, and nanoparticles formed from hydrothermal solution. In addition, we have interests in molecular electronics (electronic devices made from single molecules) and the effect of nanoscale confinement on the phase and structure of the confined fluid.

  • Molecular Rheology of Lubricants. Using several non-equilibrium molecular dynamics simulation methods, we study the rheology (particularly viscosity) of typical lubricants used in conventional (e.g., automotive) and unconventional (e.g., disk drive lubrication). Our goal is to develop tools which will enable lubricant designs to be tested computationally before deciding a lubricant is sufficiently superior to other that it is worth synthesizing it. We additionally study the effect of nanoscale confinement on lubricants.

  • Mathematical Modeling of Cancer Invasion. We are collaborating with researchers in the Cancer Biology department of the Vanderbilt Medical Center to develop cancer-cell-based mathematical models of cancer tumors, with a particular emphasis on the invasion process whereby cancer spreads to other parts of the human body.


Selected Publications

Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data. Fenter, P; Lee, SS; Skelton, AA; Cummings, PT, JOURNAL OF SYNCHROTRON RADIATION, 18, 257-265 , (2011)

Laminin-332 Cleavage by Matriptase Alters Motility Parameters of Prostate Cancer Cells. Tripathi, M; Potdar, AA; Yamashita, H; Weidow, B; Cummings, PT; Kirchhofer, D; Quaranta, V, PROSTATE, 71, 184-196 , (2011)

Phase behavior of a simple model of ferrocolloidal fluid. Protsykevytch, IA; Kalyuzhnyi, YV; Cummings, PT, CHEMICAL PHYSICS LETTERS, 503, 226-230 , (2011)

Simulations of the Quartz(10(1)over-bar1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments. Skelton, AA; Fenter, P; Kubicki, JD; Wesolowski, DJ; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 2076-2088 , (2011)

A combined computational/experimental approach to understanding the quartz/water interface. Skelton, AA; Kubicki, JD; Fenter, P; Van Duin, ACT; Wesolowski, DJ; Cummings, PT, GEOCHIMICA ET COSMOCHIMICA ACTA, 74, A969-A969 , (2010)

An Off-Lattice Hybrid Discrete-Continuum Model of Tumor Growth and Invasion. Jeon, J; Quaranta, V; Cummings, PT, BIOPHYSICAL JOURNAL, 98, 37-47 , (2010)

Bimodal Analysis Reveals a General Scaling Law Governing Nondirected and Chemotactic Cell Motility. Gruver, JS; Potdar, AA; Jeon, J; Sai, J; Anderson, B; Webb, D; Richmond, A; Quaranta, V; Cummings, PT; Chung, CY, BIOPHYSICAL JOURNAL, 99, 367-376 , (2010)

Comparative studies on the structure and diffusion dynamics of aqueous and nonpolar liquid films under nanometers confinement. Leng, YS; Lei, YJ; Cummings, PT, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 034007 , (2010)

Complex dynamics of water adsorbed on metal oxide surfaces. Cummings, PT; Vlcek, L; Mamontov, E; Wesolowski, DJ, GEOCHIMICA ET COSMOCHIMICA ACTA, 74, A200-A200 , (2010)

Direct evidence for fluid-solid transition of nanoconfined fluids. Docherty, H; Cummings, PT, SOFT MATTER, 6, 1640-1643 , (2010)

Fourth International Conference on the Foundations of Molecular Modeling and Simulation (FOMMS 2009) Foreword. Glotzer, SC; Fuchs, AH; Okazaki, S; Moore, J; Cummings, PT, MOLECULAR SIMULATION, 36, 1196-1196 , (2010)

Human Mammary Epithelial Cells Exhibit a Bimodal Correlated Random Walk Pattern. Potdar, AA; Jeon, J; Weaver, AM; Quaranta, V; Cummings, PT, PLOS ONE, 5, e9636 , (2010)

Molecular Simulation Studies on the Elongation of Gold Nanowires in Benzenedithiol. Pu, Q; Leng, YS; Zhao, XC; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 10365-10372 , (2010)

Molecular simulations of electrokinetic phenomena at the solid-liquid interface. Predota, M; Wesolowski, DJ; Machesky, ML; Cummings, PT, GEOCHIMICA ET COSMOCHIMICA ACTA, 74, A830-A830 , (2010)

On the temperature dependence of mineral surface protonation and ion adsorption reactions. Wesolowski, DJ; Machesky, ML; Lvov, SN; Predota, M; Ridley, MK; Cummings, PT, GEOCHIMICA ET COSMOCHIMICA ACTA, 74, A1127-A1127 , (2010)

Phase Transitions in Nanoconfined Fluids: The Evidence from Simulation and Theory. Cummings, PT; Docherty, H; Iacovella, CR; Singh, JK, AICHE JOURNAL, 56, 842-848 , (2010)

Pico- to nano-second dynamics of water on mineral surfaces. Mamontov, E; Vlcek, L; Wesolowski, DJ; Cole, DR; Anovitz, LM; Wang, W; Cummings, PT, GEOCHIMICA ET COSMOCHIMICA ACTA, 74, A662-A662 , (2010)

Resummed thermodynamic perturbation theory for central force associating potential: One-patch model. Kalyuzhnyi, YV; Docherty, H; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 133, 044502 , (2010)

Special Issue: Fifth Molecular Thermodynamics and Molecular Simulation Preface. Tamura, K; Cummings, PT, FLUID PHASE EQUILIBRIA, 297, V-V , (2010)

Supercritical fluid behavior at nanoscale interfaces: Implications for CO2 sequestration in geologic formations. Cole, DR; Chialvo, AA; Rother, G; Vlcek, L; Cummings, PT, PHILOSOPHICAL MAGAZINE, 90, 2339-2363 , (2010)

Towards an accurate prediction of surface protonation equilibria: Quantifying interfacial structure via the bond valence-MUSIC model framework. Machesky, ML; Predota, M; Vlcek, L; Rosenqvist, J; Skelton, A; Cummings, PT; Ridley, MK; Kubicki, JD; Sofo, JO; Kumar, N; Bandura, AV; Wesolowski, DJ, GEOCHIMICA ET COSMOCHIMICA ACTA, 74, A652-A652 , (2010)

A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water. Redmill, PS; Capps, SL; Cummings, PT; McCabe, C, CARBON, 47, 2865-2874 , (2009)

Atomistic origins of mineral-water interfacial phenomena and their relation to surface complexation models. Wesolowski, DJ; Bandura, AV; Cummings, PT; Fenter, PA; Kubicki, JD; Lvov, SN; Machesky, ML; Mamontov, E; Predota, M; Ridley, MK; Rosenqvist, J; Sofo, JO; Vlcek, L; Zhang, Z, GEOCHIMICA ET COSMOCHIMICA ACTA, 73, A1429-A1429 , (2009)

Bimodal Analysis of Mammary Epithelial Cell Migration in Two Dimensions. Potdar, AA; Lu, J; Jeon, J; Weaver, AM; Cummings, PT, ANNALS OF BIOMEDICAL ENGINEERING, 37, 230-245 , (2009)

Charging Properties of Cassiterite (alpha-SnO2) Surfaces in NaCl and RbCl Ionic Media. Rosenqvist, J; Machesky, ML; Vlcek, L; Cummings, PT; Wesolowski, DJ, LANGMUIR, 25, 10852-10861 , (2009)

Joint Statement of Editors of Journals Publishing Thermophysical Property Data Process for Article Submission for The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, International Journal of Thermophysics, Thermochimica Acta, and Journal of Chemical Engineering Data. Cummings, PT, FLUID PHASE EQUILIBRIA, 276, 165-166 , (2009)

Laser-Induced Current Transients in Strained-Si Diodes. Park, H; Cummings, DJ; Arora, R; Pellish, JA; Reed, RA; Schrimpf, RD; McMorrow, D; Armstrong, SE; Roh, U; Nishida, T; Law, ME; Thompson, SE, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 56, 3203-3209 , (2009)

Structure and dynamics of fluids in nanoporous earth and engineered materials determined from neutron scattering and MD simulations. Cole, DR; Mamontov, E; Rother, G; Chialvo, AA; Vlcek, L; Cummings, PT, GEOCHIMICA ET COSMOCHIMICA ACTA, 73, A236-A236 , (2009)

Suppression of the dynamic transition in surface water at low hydration levels: A study of water on rutile. Mamontov, E; Vlcek, L; Wesolowski, DJ; Cummings, PT; Rosenqvist, J; Wang, W; Cole, DR; Anovitz, LM; Gasparovic, G, PHYSICAL REVIEW E, 79, 051504 , (2009)

Adsorption of water on TiO2 and SnO2 surfaces: Molecular dynamics study. Vlcek, L; Cummings, PT, COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 73, 575-589 , (2008)

Controlled translocation of DNA segments through nanoelectrode gaps from molecular dynamics. Zhao, X; Payne, CM; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 8-12 , (2008)

Dynamics of hydration water on rutile studied by backscattering neutron spectroscopy and molecular dynamics simulation. Mamontov, E; Wesolowski, DJ; Vlcek, L; Cummings, PT; Rosenqvist, J; Wang, W; Cole, DR, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 12334-12341 , (2008)

Dynamics of water in aqueous solutions confined in silica matrices determined from neutron scattering. Cole, DR; Mamontov, E; Dai, S; Pawel, MD; Liang, CD; Jenkins, T; Gasparovic, G; Kintzel, EJ; Vlcek, L; Cummings, PT, GEOCHIMICA ET COSMOCHIMICA ACTA, 72, A172-A172 , (2008)

Electrophoresis of ssDNA through nanoelectrode gaps from molecular dynamics: Impact of gap width and chain length. Payne, CM; Zhao, XC; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 12851-12858 , (2008)

Molecular dynamics simulation of ss-DNA translocation between copper nanoelectrodes incorporating electrode charge dynamics. Payne, CM; Zhao, X; Vlcek, L; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 1712-1717 , (2008)

Phase coexistence in polydisperse athermal polymer-colloidal mixture. Hlushak, SP; Kalyuzhnyi, YV; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 128, 154907 , (2008)

Phase transformations during sintering of titania nanoparticles. Koparde, VN; Cummings, PT, ACS NANO, 2, 1620-1624 , (2008)

Protrusion of a virtual model lamellipodium by actin polymerization: A coarse-grained Langevin dynamics model. Jeon, J; Alexander, NR; Weaver, AM; Cummings, PT, JOURNAL OF STATISTICAL PHYSICS, 133, 79-100 , (2008)

Quasielastic neutron scattering coupled with classical molecular dynamics simulations of water diffusion at metal oxide surfaces. Wesolowski, DJ; Mamontov, E; Vlcek, L; Wang, W; Cummings, PT; Rosenqvist, J; Anovitz, LM; Cole, DR, GEOCHIMICA ET COSMOCHIMICA ACTA, 72, A1015-A1015 , (2008)

Rate-Dependent Energy Release Mechanism of Gold Nanowires under Elongation. Pu, Q; Leng, YS; Cummings, PT, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 17907-17912 , (2008)

Sintering of titanium dioxide nanoparticles: a comparison between molecular dynamics and phenomenological modeling. Koparde, VN; Cummings, PT, JOURNAL OF NANOPARTICLE RESEARCH, 10, 1169-1182 , (2008)

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework. Machesky, ML; Predota, M; Wesolowski, DJ; Vlcek, L; Cummings, PT; Rosenqvist, J; Ridley, MK; Kubicki, JD; Bandura, AV; Kumar, N; Sofo, JO, LANGMUIR, 24, 12331-12339 , (2008)

The importance of polarizability in the modeling of solubility: Quantifying the effect of solute polarizability on the solubility of small nonpolar solutes in popular models of water. Dyer, PJ; Docherty, H; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 129, 024508 , (2008)

Adsorption and dynamics of ions at rutile and cassiterite surfaces. Predota, M; Vlcek, L; Machesky, ML; Wesolowski, DJ; Cummings, PT, GEOCHIMICA ET COSMOCHIMICA ACTA, 71, A808-A808 , (2007)

Aggregation of POSS monomers in liquid hexane: A molecular-simulation study. Striolo, A; McCabe, C; Cummings, PT; Chan, ER; Glotzer, SC, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 12248-12256 , (2007)

Calibration of chemical bonding between benzenedithiolate and gold: the effects of geometry and size of gold clusters. Leng, YS; Dyer, PJ; Krstic, PS; Harrison, RJ; Cummings, PT, MOLECULAR PHYSICS, 105, 293-300 , (2007)

Coarse-grained force field for simulating polymer-tethered silsesquioxane self-assembly in solution. Chan, ER; Striolo, A; McCabe, C; Cummings, PT; Glotzer, SC, JOURNAL OF CHEMICAL PHYSICS, 127, 114102 , (2007)

Dynamics and structure of hydration water on rutile and cassiterite nanopowders studied by quasielastic neutron scattering and molecular dynamics simulations. Mamontov, E; Vlcek, L; Wesolowski, DJ; Cummings, PT; Wang, W; Anovitz, LM; Rosenqvist, J; Brown, CM; Sakai, VG, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 4328-4341 , (2007)

Electric double layer at metal oxide surfaces: Static properties of the cassiterite - Water interface. Vlcek, L; Zhang, Z; Machesky, ML; Fenter, P; Rosenqvist, J; Wesolowski, DJ; Anovitz, LM; Predota, M; Cummings, PT, LANGMUIR, 23, 4925-4937 , (2007)

Electric double layer at the rutile (110) surface. 3. Inhomogeneous viscosity and diffusivity measurement by computer simulations. Predota, M; Cummings, PT; Wesolowski, DJ, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 3071-3079 , (2007)

Liquid-gas phase behavior of Stockmayer fluid with high dipolar moment. Kalyuzhnyi, YV; Protsykevitch, IA; Cummings, PT, CONDENSED MATTER PHYSICS, 10, 553-562 , (2007)

Modeling solution of flexible polyelectrolyte in explicit solvent. Kalyuzhnyi, YV; Vlachy, V; Cummings, PT, CHEMICAL PHYSICS LETTERS, 438, 238-243 , (2007)

Molecular dynamics simulation of inorganic ions in PEO aqueous solution. Tao, Z; Cummings, PT, MOLECULAR SIMULATION, 33, 1255-1260 , (2007)

Molecular dynamics simulations of stretched gold nanowires: The relative utility of different semiempirical potentials. Pu, Q; Leng, YS; Tsetseris, L; Park, HS; Pantelides, ST; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 126, 144707 , (2007)

Molecular dynamics study of water adsorption on TiO2 nanoparticles. Koparde, VN; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 6920-6926 , (2007)

Molecular simulations of DNA transport in solution. Payne, CM; Zhao, X; Cummings, PT, MOLECULAR SIMULATION, 33, 399-403 , (2007)

Molecular simulations of stretching gold nanowires in solvents. Pu, Q; Leng, YS; Zhao, XC; Cummings, PT, NANOTECHNOLOGY, 18, 424007 , (2007)

Phase coexistence in polydisperse mixture of hard-sphere colloidal and flexible chain particles. Kalyuzhnyi, YV; Cummings, PT, CHEMICAL PHYSICS LETTERS, 443, 243-247 , (2007)

Single-strand DNA molecule translocation through nanoelectrode gaps. Zhao, XC; Payne, CM; Cummings, PT; Lee, JW, NANOTECHNOLOGY, 18, 424018 , (2007)

Surface charge, ion adsorption and molecular dynamics at the alpha-SnO2/water interface. Rosenqvist, J; Vlcek, L; Manontov, E; Machesky, ML; Cummings, PT; Wesolowski, DJ, GEOCHIMICA ET COSMOCHIMICA ACTA, 71, A851-A851 , (2007)

Thermodynamic properties and liquid-gas phase diagram of the dipolar hard-sphere fluid. Kalyuzhnyi, YV; Protsykevytch, IA; Cummings, PT, EPL, 80, 56002 , (2007)

Third foundations of Molecular Modeling and Simulation conference FOMMS 2006. McCabe, C; Golab, JT; Cummings, PT, MOLECULAR SIMULATION, 33, 277-277 , (2007)

Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006 - Semiahmoo Resort, Blaine, WA USA 9-14 July 2006 - Foreword. McCabe, C; Golab, JT; Cummings, PT, MOLECULAR PHYSICS, 105, 137-137 , (2007)

Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes. Ionescu, TC; Qi, F; McCabe, C; Striolo, A; Kieffer, J; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 2502-2510 , (2006)

Hydration structure of water confined between mica surfaces. Leng, YS; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 124, 074711 , (2006)

Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics. Dyer, PJ; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 125, 144519 , (2006)

Molecular dynamics study of carbon nanotube oscillators revisited. Zhao, XG; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 124, 134705 , (2006)

Organic-inorganic telechelic molecules: Solution properties from simulations. Striolo, A; McCabe, C; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 125, 104904 , (2006)

Polarizable contributions to the surface tension of liquid water. Rivera, JL; Starr, FW; Paricaud, P; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 125, 094712 , (2006)

Self-assembly of 1,4-benzenedithiolate/tetrahydrofuranon a gold surface: A Monte Carlo simulation study. Zhao, XC; Leng, YS; Cummings, PT, LANGMUIR, 22, 4116-4124 , (2006)

Shear dynamics of hydration layers. Leng, YS; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 125, 104701 , (2006)

Simulated water adsorption in chemically heterogeneous carbon nanotubes. Striolo, A; Chialvo, AA; Cummings, PT; Gubbins, KE, JOURNAL OF CHEMICAL PHYSICS, 124, 074710 , (2006)

Solution of the mean spherical approximation for polydisperse multi-Yukawa hard-sphere fluid mixture using orthogonal polynomial expansions. Kalyuzhnyi, YV; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 124, 114509 , (2006)

C-60 binds to and deforms nucleotides. Zhao, XC; Striolo, A; Cummings, PT, BIOPHYSICAL JOURNAL, 89, 3856-3862 , (2005)

Characterization of titanium dioxide nanoparticles using molecular dynamics simulations. Naicker, PK; Cummings, PT; Zhang, HZ; Banfield, JF, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 15243-15249 , (2005)

Conductivity of molten sodium chloride in an arbitrarily weak dc electric field. Delhommelle, J; Cummings, PT; Petravic, J, JOURNAL OF CHEMICAL PHYSICS, 123, 114505 , (2005)

Effective interactions between polyhedral oligomeric sislesquioxanes dissolved in normal hexadecane from molecular simulation. Striolo, A; McCabe, C; Cummings, PT, MACROMOLECULES, 38, 8950-8959 , (2005)

Fluidity of hydration layers nanoconfined between mica surfaces. Leng, YS; Cummings, PT, PHYSICAL REVIEW LETTERS, 94, 026101 , (2005)

From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model. Paricaud, P; Predota, M; Chialvo, AA; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 122, 244511 , (2005)

Interaction between benzenedithiolate and gold: Classical force field for chemical bonding. Leng, YS; Krstic, PS; Wells, JC; Cummings, PT; Dean, DJ, JOURNAL OF CHEMICAL PHYSICS, 122, 244721 , (2005)

Molecular dynamics simulation of titanium dioxide nanoparticle sintering. Koparde, VN; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 24280-24287 , (2005)

Molecular modeling of molecular electronics devices. Cummings, PT, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 230, U3617-U3617 , (2005)

Multiscale modeling and simulation of polymer-tethered silsesquioxane assemblies. Chan, ER; Zhang, X; Lee, CY; Neurock, M; Striolo, A; McCabe, C; Cummings, PT; Kieffer, J; Glotzer, SC, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 230, U1253-U1254 , (2005)

Phase coexistence in a polydisperse charged hard-sphere fluid: Polymer mean spherical approximation. Kalyuzhnyi, YV; Kahl, G; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 123, 124501 , (2005)

Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores. Striolo, A; Naicker, PK; Chialvo, AA; Cummings, PT; Gubbins, KE, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 11, 397-401 , (2005)

Simulation of friction in nanoconfined fluids for an arbitrarily low shear rate. Delhommelle, J; Cummings, PT, PHYSICAL REVIEW B, 72, 172201 , (2005)

The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores. Striolo, A; Gubbins, KE; Chialvo, AA; Cummings, PT, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 11, 337-341 , (2005)

The oscillatory damped behaviour of incommensurate double-walled carbon nanotubes. Rivera, JL; McCabe, C; Cummings, PT, NANOTECHNOLOGY, 16, 186-198 , (2005)

Thermodynamic and transport properties of polyhedral oligomeric sislesquioxanes in poly(dimethylsiloxane). Striolo, A; McCabe, C; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 14300-14307 , (2005)

Towards the phase diagram of a polydisperse mixture of charged hard spheres. Kalyuzhnyi, YV; Kahl, G; Cummings, PT, EUROPHYSICS LETTERS, 72, 96-102 , (2005)

Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation. Striolo, A; Chialvo, AA; Gubbins, KE; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 122, 234712 , (2005)

Characterizing titanium dioxide nanoparticles using molecular dynamics simulations.. Naicker, PK; Koparde, VN; Cummings, PT; Chialvo, AA, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 227, U1205-U1205 , (2004)

Effect of polymer chain-length polydispersity on the phase behavior of model athermal mixtures of colloids and flexible self-excluding polymers. Paricaud, P; Varga, S; Cummings, PT; Jackson, G, CHEMICAL PHYSICS LETTERS, 398, 489-494 , (2004)

Electric double layer at the rutile (110) surface. 1. Structure of surfaces and interfacial water from molecular dynamics by use of ab initio potentials. Predota, M; Bandura, AV; Cummings, PT; Kubicki, JD; Wesolowski, DJ; Chialvo, AA; Machesky, ML, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 12049-12060 , (2004)

Electric double layer at the rutile (110) surface. 2. Adsorption of ions from molecular dynamics and X-ray experiments. Predota, M; Zhang, Z; Fenter, P; Wesolowski, DJ; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 12061-12072 , (2004)

Electric double layer at the rutile (110) surface: Adsorption of ions from molecular dynamics and X-ray experiments.. Predota, M; Cummings, PT; Wesolowski, DJ; Zhang, Z; Fenter, P; Machesky, ML, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 227, U1207-U1208 , (2004)

Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: Theory and simulation. Kalyuzhnyi, YV; McCabe, C; Whitebay, E; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 121, 8128-8137 , (2004)

Foundations of Molecular Modelling and Simulation - FOMMS 2003 - Keystone Resort, Colorado, USA - 6-11 July 2003. Cummings, PT; Jackson, G, MOLECULAR PHYSICS, 102, 137-137 , (2004)

Ion adsorption at the rutile-water interface: Linking molecular and macroscopic properties. Zhang, Z; Fenter, P; Cheng, L; Sturchio, NC; Bedzyk, MJ; Predota, M; Bandura, A; Kubicki, JD; Lvov, SN; Cummings, PT; Chialvo, AA; Ridley, MK; Benezeth, P; Anovitz, L; Palmer, DA; Machesky, ML; Wesolowski, DJ, LANGMUIR, 20, 4954-4969 , (2004)

Phase coexistence in polydisperse charged hard-sphere fluids: Mean spherical approximation. Kalyuzhnyi, YV; Kahl, G; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 120, 10133-10145 , (2004)

Simulated water adsorption isotherms in carbon nanopores. Striolo, A; Gubbins, KE; Chialvo, AA; Cummings, PT, MOLECULAR PHYSICS, 102, 243-251 , (2004)

Structure and dynamics of fluids in confined geometries.. Cole, DR; Simonson, JM; Gruszkiewicz, MS; Chialvo, AA; Wignall, GD; Melnichenko, YB; Lin, JS; Lynn, GW; Gu, BH; More, KL; Burchell, TD; Cummings, PT; Leng, YS; Gubbins, KE; Striolo, A; Cooper, WT; Schilling, M; Habenschuss, A, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 227, U1205-U1205 , (2004)

Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations. Pamies, JC; McCabe, C; Cummings, PT; Vega, LF, MOLECULAR SIMULATION, 29, 463-470 , (2003)

Computational chemistry for molecular electronics. Krstic, PS; Dean, DJ; Zhang, XG; Keffer, D; Leng, YS; Cummings, PT; Wells, JC, COMPUTATIONAL MATERIALS SCIENCE, 28, 321-341 , (2003)

Molecular dynamics study of the nano-rheology of n-dodecane confined between planar surfaces. Cui, ST; McCabe, C; Cummings, PT; Cochran, HD, JOURNAL OF CHEMICAL PHYSICS, 118, 8941-8944 , (2003)

On the development of a general force field for the molecular simulation of perfluoroethers. Li, HC; McCabe, C; Cui, ST; Cummings, PT; Cochran, HD, MOLECULAR PHYSICS, 101, 2157-2169 , (2003)

Oscillatory behavior of double-walled nanotubes under extension: A simple nanoscale damped spring. Rivera, JL; McCabe, C; Cummings, PT, NANO LETTERS, 3, 1001-1005 , (2003)

Structure and dynamics of a benzenedithiol monolayer on a Au(111) surface. Leng, YS; Keffer, DJ; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 107, 11940-11950 , (2003)

Transport properties of perfluoroalkanes using molecular dynamics simulation: Comparison of united- and explicit-atom models. McCabe, C; Bedrov, D; Borodin, O; Smith, GD; Cummings, PT, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 42, 6956-6961 , (2003)

Water adsorption in carbon-slit nanopores. Striolo, A; Chialvo, AA; Cummings, PT; Gubbins, KE, LANGMUIR, 19, 8583-8591 , (2003)

Yukawa sticky m-point model of associating fluid. Kalyuzhnyi, YV; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 118, 6437-6445 , (2003)

Layering behavior and axial phase equilibria of pure water and water plus carbon dioxide inside single wall carbon nanotubes. Rivera, JL; McCabe, C; Cummings, PT, NANO LETTERS, 2, 1427-1431 , (2002)

Phone: 615-322 8129
Email: peter.cummings@vanderbilt.edu
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