John McCoy
Publications
1)J.N. Cooper, J.D. McCoy, M.G. Katz, and E. Deutsch,
"Trans Effect in Octahedral Complexes. 4. Kinetic Trans Effect Induced by the S-Bonded
Thiosulfatato Ligand in Bis(ethylenediamine)cobalt(III) Complexes."
Inorganic Chemistry 19, 2265-2271 (1980).
2)D. Chandler, J.D. McCoy, and S.J. Singer,
"Density Functional Theory of Nonuniform Polyatomic Systems.I. General Formulation."
J. Chem. Phys. 85, 5971-5982 (1986).
3)D. Chandler, J.D. McCoy, and S.J. Singer,
"Density Functional Theory of Nonuniform Polyatomic Systems.
II. Rational Closures for Integral Equations."
J. Chem. Phys. 85, 5977-5975 (1986).
4)J.D. McCoy, S.J. Singer, and D. Chandler,
"A Density Functional Treatment of the Hard Dumbell Freezing Transition."
J. Chem. Phys. 87, 4853-4858 (1987).
5)B.B. Laird, J.D. McCoy, and A.D.J. Haymet,
"Density Functional Theory of Freezing: Analysis of Crystal Density."
J. Chem. Phys. 87, 5449-5456 (1987).
6)B.B. Laird, J.D. McCoy, and A.D.J. Haymet,
"Density Functional Theory of Freezing for Hexagonal Symmetry:
Comparison with Landau Theory."
J. Chem. Phys. 88, 3900-3909 (1988).
7)J.D. McCoy and A.D.J. Haymet,
"Theory of Freezing: The Inhomogeneous Ornstein-Zernike Equation."
Int. J. Therm. 10, 87-100 (1989).
8)J.D. McCoy, S. Rick, and A.D.J. Haymet,
"Freezing of Quantum Liquids."
J. Chem. Phys. 90, 4622-4623 (1989).
9)J.D. McCoy, S. Rick, and A.D.J. Haymet,
"Density Functional Theory of Freezing for Quantum Systems:
1. Path Integral Formulation of General Theory."
J. Chem. Phys. 92, 3034-3039 (1990).
10)S. Rick, J.D. McCoy, and A.D.J. Haymet,
"Density Functional Theory of Freezing for Quantum Systems: 2. Application to Helium."
J. Chem. Phys. 92, 3040-3047 (1990).
11)J.D. McCoy, R. McRae, and A.D.J. Haymet,
"Equilibrium Vacancy Concentration at Melting: The Density Functional Theory."
Chem. Phys. Lett. 169, 549-554 (1990).
12)R. McRae, J.D. McCoy,and A.D.J. Haymet,
"Density Functional Theory of Vacancies."
J. Chem. Phys. 93, 4281-4289 (1990).
13)J.D. McCoy, K.G. Honnell, K.S. Schweizer, and J.G. Curro,
"Polymer Crystallization: Density Functional Theory and Application to Polyethylene."
Chem. Phys. Lett. 179, 374 (1991).
14)K.G. Honnell, J.D. McCoy, J.G. Curro, K.S. Schweizer, A.H. Narten, and A. Habenschuss,
"Local Structure of Polyethylene Melts."
J. Chem. Phys. 94, 4659-4662 (1991).
15)J.D. McCoy, K.G. Honnell, K.S. Schweizer, and J. G. Curro,
" Crystallization of Polyethylene and Polytetrafluoroethylene
by Density Functional Mehtods."
J. Chem. Phys. 95, 9348-9366 (1991).
16)A.H. Narten, A. Habenschuss, K.G. Honnell, J.D. McCoy, J.G. Curro, and K.S. Schweizer,
"Diffraction by Macromolecular Fluids."
Faraday Trans. Chem. Soc. 88, 1791 (1992).
17)J.D. McCoy, K.G. Honnell, K.S. Schweizer, J. G. Curro, and J. Dana Honeycutt,
"Single-Chain Structure in Model Polyethylene Melts."
Macromolecules 25, 4905 (1992).
18)A. Yethiraj, J.G. Curro, K.S. Schweizer, and J.D. McCoy,
"Microscopic Equations-of-State of Polyethylene:
Hard-Chain Contribution to the Pressure."
J. Chem. Phys. 98, 1635 - 1646 (1993).
19)J.G. Curro, A. Yethiraj, K.S. Schweizer, J.D. McCoy, and K.G. Honnell,
"Microscopic Equations-of-State of Hydrocarbon Fluids:
Effect of Attractions and Comparison with Polyethylene Experiments."
Macromolecules 26, 2655 - 2662 (1993).
20)T. Weeks*, M. Zorlu*, J.D. McCoy, J. Deporter, and J.G. Curro,
"Analysis of Polyolefin Blends by Differential Scanning Calorimetry:
Detectability of Polypropylene in High Density Polyethylene-Polypropylene Blends."
ANTEC 2281 - 2662 (1994).
21)J.P. Donley, J.G. Curro, and J.D. McCoy,
"A Density Functional Theory for Pair correlation Functions in Molecular Liquids."
J. Chem. Phys. 101, 3205 - 3215 (1994).
22)S. Sen*, J. M. Cohen*, J.D. McCoy, and J. G. Curro
"The Structure of a Rotational Isomeric State Alkane Melt near a Hard Wall."
J. Chem. Phys. 101, 9010 - 9015 (1994).
23)S. Sen*, J.D. McCoy, S.K. Nath*, J.P. Donley, and J. G. Curro
"The Structure of a Rotational Isomeric State Alkane Melt near a Hard Wall:
Comparison of Density Functional Theory with Related Theories."
J. Chem. Phys. 102, 3431 - 3439 (1995).
24)S.K. Nath*, J.D. McCoy, and J. G. Curro,
"Compressibility-Based Hard-Site Models of Linear Polyethylene
and the Normal Alkanes."
Macromolecules 28, 3275 - 3281 (1995).
25)J.D. McCoy, S. Mateas*, M. Zorlu*, and J. G. Curro,
"The Role of Excluded Volume in Polyethylene Intermolecular Potentials."
J. Chem. Phys. 102, 8635 - 8641 (1995).
26)C.S. Stevenson*, J.D. McCoy, S.J. Plimpton, and J. G. Curro,
"Molecular Dynamics Simulations of Athermal Polymer Blends:
Finite System Size Considerations."
J. Chem. Phys. 103, 1200 - 1207 (1995).
27)C.S. Stevenson*, J. G. Curro, J.D. McCoy, and S.J. Plimpton,
"Molecular Dynamics Simulations of Athermal Polymer Blends:
Comparison with Integral Equation Theory."
J. Chem. Phys. 103, 1208 - 1215 (1995).
28)S.K. Nath*, J.D. McCoy, J.P. Donley, and J. G. Curro,
"A Modified Self-Consistent-Field theory:
Application to a Homopolymer Melt near a Hard Wall."
J. Chem. Phys. 103, 1635 - 1640 (1995).
29)J.P. Donley, J.J. Rajasekaran, J.D. McCoy, and J. G. Curro,
"Microscopic Approach to Inhomogeneous Polymeric Liquids."
J. Chem. Phys. 103, 5061 - 5069 (1995).
30) S.K. Nath*, J.D. McCoy, J. G. Curro, and R. S. Saunders
"Density Functional Theory of Polymer-Polymer Phase Separation Behavior."
J. Polym. Sci. Part B 33, 2307-2317 (1995).
31)J.D. McCoy and S.K. Nath*
“Inhomogeneous Rotational Isomeric State Polyethylene and Alkane Systems”
in Chemical Applications of Density-Functional Theory,
pp. 246 - 260,
edited by, B.B. Laird, R. B. Ross and T. Ziegler,
(American Chemical Society, Washington, 1996),
32)S. Rick, J.D. McCoy, and A.D.J. Haymet,
"Density Functional Theory of Quantum Freezing and the Helium Isotopes."
in Chemical Applications of Density-Functional Theory,
pp. 286 - 296,
edited by, B.B. Laird, R. B. Ross and T. Ziegler,
(American Chemical Society, Washington, 1996).
33) S.K. Nath*, J.D. McCoy, J. G. Curro, and R. S. Saunders
"The Ordering of Symmetric Diblock Copolymers:
A Comparison of Self-Consistent-Field and Density Functional Approaches."
J. Chem. Phys. 106, 1950 - 1960 (1997).
34)J.G. Curro, K.G. Honnell, and J.D. McCoy
“Theory for the Solubility of Gases in Polymers: Application to Monatomic Solutes.”
Macromolecules 30, 145 - 152 (1997).
35)P. A. Tillman*, D.R. Rottach*, J.D. McCoy, S. J. Plimpton, and J.G. Curro
“The Effect of Attractions on the Structure and Thermodynamics in Model Polymer Blends.”
J. Chem. Phys. 107, 4024 -4032 (1997).
36)J.D. McCoy, S.K. Nath*, J.G. Curro, and R. S. Saunders
“The Interfacial Thickness of Symmetric Diblock Copolymers:
Theory and Experiment.”
J. Chem. Phys. 108, 3023- 3027 (1998).
37)J.G. Curro, J. D. Weinhold, J.D. McCoy, and A. Yethiraj
“The Structure of Amorphous Polymers Near Surfaces: Athermal Systems.”
Theor. Comp. Polym. Sci. 8, 159-168 (1998)
38)J.L. Budzien*, J.D. McCoy, D.H. Weinkauf, R.A. Laviolette, and E.S. Peterson
“The Solubility of Gases in Amorphous Polyethylene.”
Macromolecules 31, 3368-3371 (1998).
39)P. A. Tillman*, D.R. Rottach*, J.D. McCoy, S. J. Plimpton, and J.G. Curro
“The Structure and Thermodynamics of Energetically and
Structurally Asymmetric Polymer Blends.”
J. Chem. Phys. 109, 806-814 (1998).
40)J.L. Budzien*, J.D. McCoy, J. G. Curro, R.A. Laviolette, and E.S. Peterson
“The solubility of gases in polyethylene:
Integral equation study of standard molecular models.”
Macromolecules 31,6669-6675 (1998).
Correction: Macromolecules 31,8653-8654 (1998).
41)J.D. McCoy, and J. G. Curro,
“The mapping of explicit atom onto united atom potentials.”
Macromolecules 31,9362-9368 (1998).
42) T.S. Weeks*, D. Adolf, and J.D. McCoy
“Cohesive failure in partially cured epoxies.”
Macromolecules 32, 1918-1922 (1999).
43) J. G. Curro, E. B. Webb III, G.S. Grest, J. D. Weinhold, M. Puetz, and J.D. McCoy
“Comparison between integral equation theory and molecular dynamics simulation
for realistic models of polyethylene liquids.”
J. Chem. Phys. 111, 9073-9081 (1999).
44)D. R. Rottach*, P. A. Tillman*, J. D. McCoy, S. J. Plimpton and J. G. Curro
“The diffusion of simple penetrants in tangent site polymer melts.”
J. Chem. Phys. 111, 9822-9831 (1999).
45)J.B. Hooper*, J. D. McCoy, and J. G. Curro
“Density Functional theory of simple polymers in a slit pore:
1. Theory and efficient algorithm.”
J. Chem. Phys. 112, 3090 (2000).
46)J.B. Hooper*, M. T. Pileggi*, J. D. McCoy, J. G. Curro and J. D. Weinhold
“Density Functional theory of simple polymers in a slit pore:
2. The role of compressibility and field type.”
J. Chem. Phys. 112, 3094 (2000).
47)J.B. Hooper*, J. D. McCoy, J. G. Curro and F. van Swol
“Density Functional theory of simple polymers in a slit pore:
3. Surface Tension.”
J. Chem. Phys. 113, 2021 (2000).
48)J. D. McCoy, M. A. Teixeira*, and J. G. Curro
“Polymeric contributions to entropic surface forces.”
J. Chem. Phys. 114, 4289 (2001).
49)J. G. Curro, D. Rottach* and J. D. McCoy
“Dynamical Properties of Polymers: Computational Modeling.”
Sandia Report SAND2001-0171 (2001).
50)J. G. Curro, J. D. McCoy, A. L. Frischknecht, and K. Yu
“Molecular Self-Assembly.”
Sandia Report SAND2001-3417 (2001).
51)J. Orme, M. K. Harrrup, J. D. McCoy, D. H. Weinkauf, and F. F. Stewart
“Pervaporation of Water-Dye, Alcohol-Dye, and Water-Alcohol Mixtures
Using a Polyphosphazene Membrane”
J. Membrane Sci. 197, 89 (2002).
52)J. D. McCoy and J.G. Curro.
“Conjectures on the Glass Transition of Polymers in Confined Geometries.”
J. Chem. Phys. 116, 9154 (2002).
53)J.D. McCoy, Y. Ye*, and J.G. Curro,
“Tethered Chains in a Continuum Solvent:
Self-Consistent-Field Theory of the Athermal System.”
J. Chem. Phys. 117, 2975 (2002).
54) A.L. Frischknecht, J.D. Weinhold, A.G. Salinger, J.G. Curro, L.J.D. Frink
and J.D. McCoy
“Density functional theory for inhomogeneous polymer systems:
I. Numerical methods”
J. Chem. Phys. 117, 10385 (2002).
55)M. Tsige, J. G. Curro, G. S. Grest, and J.D. McCoy
“Molecular Dynamics Simulations and Integral Equation Theory of Alkane Chains:
Comparison of Explicit and United Atom Models.”
Macromolecules 36, 2158 (2003).
56)Y. Ye*, J.D. McCoy, and J. G. Curro
“Application of Density Functional Theory to Tethered Polymer Chains:
Effects of Inter-Molecular Attractions.”
J. Chem. Phys. 119, 555 (2003).
57)J. Budzien*, J.D. McCoy, and D.B. Adolf
“Solute Mobility and Packing Fraction:
A New Look at the Doolittle Equation for the Polymer Glass Transition.”
J. Chem. Phys. 119, 9269 (2003).
58)J. G. Curro, J. D. McCoy, and Y. Ye*
“Self-Assembly of Polymers in Confined Geometries.”
Sandia Report SAND2003-3869 (2003).
59)J. Budzien*, J.D. McCoy, and D.B. Adolf
“General relationships between the mobility of a chain fluid and various computed scalar metrics”
J. Chem. Phys. 121, 10291 (2004).
60)J. Budzien*, J. D. McCoy, D. Rottach*, J. G. Curro
“Effects of chain stiffness and penetrant size on penetrant diffusion in simple polymers: deduced relations from simulation and PRISM theory”
Polymer 45, 3923 (2004).
61)F. F. Stewart, C. J. Orme, M. K. Harrup, R. P. Lash, D. H. Weinkauf, J. D. McCoy
Membrane Separations Using Functionalized Polyphosphazene Materials
In Advanced Materials for Membrane Separations,
ACS Symposium Series, Vol. 876, Chap 12, 177 (2004)
62)J. D. McCoy and J. G. Curro
“The colloidal force of bead-spring chains in a good solvent”
J. Chem. Phys. 122, 164905 (2005).
63)S. K. Nath, J. G. Curro and J. D. McCoy
“Density Functional Theory of Realistic Models of Polyethylene Liquids in Slit Pores: Comparison with Monte Carlo Simulations”
J. Phys. Chem. B 109, 6620 (2005).
64)S. Mendez, J. G. Curro, J. D. McCoy and G. P. Lopez
“Computational Modeling of the Temperature-Induced Structural Changes of
Tethered Poly(N-isopropylacrylamide) with Self-Consistent Field Theory”
Macromolecules 38, 174 (2005).
65)S.K. Nath, A.L. Frischknecht, J.G. Curro and J.D. McCoy
“Density functional theory and molecular dynamics simulation
of poly(dimethylsiloxane) melts near silica surfaces”
Macromolecules 38, 8562 (2005).
66)J. V. Heffernan*, J. Budzien, A. T. Wilson*, R. J. Baca*, V. J. Aston*, F. Avila*,
J. D. McCoy and D. B. Adolf
“Molecular Flexibility Effects Upon Liquid Dynamics”
J. Chem. Phys. 126, 184904 (2007).
67) D. B. Adolf, R. S. Chambers, J. Flemming, J. L. Budzien, and J.D. McCoy,
“Potential energy clock model: Justification and challenging predictions”
J. Rheology 51, 517 (2007).
68)J. V. Heffernan*, J. Budzien, F. Avila*, T. C. Dotson*, V. J. Aston*,
J. D. McCoy and D. B. Adolf
“Rotational Relaxation in Simple Chain Models”
J. Chem. Phys. 127, 214902 (2007).
69)T. C. Dotson*, J. V. Heffernan*, J. Budzien, K. T. Dotson*, F. Avila*, D. T. Limmer*,
D. T. McCoy*, J. D. McCoy and D. B. Adolf
“Rheological complexity in simple chain models”
J. Chem. Phys. 128, 184905 (2008).
70)T. C. Dotson*, J. Budzien, J. D. McCoy and D. B. Adolf
“Cole-Davidson dynamics of simple chain models”
J. Chem. Phys. 130, 024903 (2009).
71)J. D. McCoy and J. G. Curro
“Van der Waals model for phase transitions in thermoresponsive surface films”
J. Chem. Phys. 130, 194708 (2009)
72)S. Mendez, B.P. Andrzejewski, H E. Canavan, D.J. Keller, J. D. McCoy, G. P. Lopez, J. G. Curro, “Understanding the Force-vs-Distance Profiles of Terminally
Attached Poly(N-isopropyl acrylamide) Thin Films”,
Langmuir 25,10624 (2009).
73)J. R. Brown*, J. D. McCoy, and D. B. Adolf
“Driven simulations of the dynamic heat capacity”
J. Chem. Phys. 131, 104507 (2009).
74) J. R. Brown*, J. D. McCoy, and B. Borchers
“Theory and simulation of the dynamic heat capacity of the East Ising model”
J. Chem. Phys. 133, 064508 (2010).
75) J. R. Brown*, and J. D. McCoy
“The potential energy landscape contribution to the dynamic heat capacity”
J. Chem. Phys. 134, 194503 (2011).
76) J. R. Brown*, and J. D. McCoy
“Nonlinear dynamic heat capacity of a bead-spring polymeric glass former”
J. Chem. Phys. 137, 244504 (2012).
77) J. Budzien*, J. V. Heffernan*, and J. D. McCoy
“Effect of chain flexibility on master curve behavior for diffusion coefficient”
J. Chem. Phys. 139, 244501 (2013).
78) S. M. Waters*, J. D. McCoy, A. L. Frischknecht, and J. R. Brown*
“Simulation of a small molecule analogue of a lithium ionomer in an external electric field”
J. Chem. Phys. 140, 014902 (2014).
79)C. M. Clarkson*, J. D. McCoy, J. M. Kropka
“Enthalpy recovery and its relation to shear response in an amine cured DGEBA epoxy”
Polymer 94, 19 (2016).
80)J. D. McCoy, W. B. Ancipink*, C. M. Clarkson*, J. M. Kropka, M. C. Celina, N. H. Giron, L. Hailesilassie*, N. Fredj
“Cure mechanisms of Diglycidyl Ether of Bisphenol A (DGEBA) Epoxy with Diethanolamine”
Polymer 105, 243 (2016).
81) C. S. Stevenson, J. G. Curro, J. D. McCoy
“The Glass Transition Temperature of Thin Films:
A MolecularDynamics Study for Bead-Spring Models”
J. Chem. Phys. (Submitted) (2016)
82) G. Arechederra*, L. Draelos*, W. B. Ancipink*, J.D. McCoy, J. M. Kropka
“On the quantitative determination of the heat of reaction of epoxy cure”
Thermochimica Acta (in preparation) (2016)
* Student co-author