Faculty Publications

B. T. McReynolds, S. Chowdhury, J. D. McCoy, Y. Lee
Determining the Reaction Kinetics and Thermodynamics of a Diels–Alder Network Using Dynamic Gel Criteria
Macromolecules 57(12), 5620 (2024)

S. J. Comeau, J. D. McCoy, J. M. Kropka
The effect of water sorption on the calorimetric signature of aging in DGEBA epoxies
Polymer Degradation and Stability 216, 110473 (2023)

B.T. McReynolds, K. D. Mojtabai, N. Penners,G. Kim, S. Lindholm, Y. Lee,J. D. McCoy, S. Chowdhury 
 Understanding the Effect of Side Reactions on the Recyclability of Furan–Maleimide Resins Based on Thermoreversible Diels–Alder Network
Polymers 15(5), 1106 (2023)

K.D. Mojtabai, S.J. Lindholm, B.T. McReynolds, N.Penners, J.D. McCoy, S. Chowdhury, Y. Lee
Diels–Alder Augmented Epoxies with Plasmonic Nanoparticle Fillers for Efficient Photothermal Depolymerization
ACS Appl. Polym. Mater. 4, 4, 2703–2711 (2022)

R.V. Morgan, B. McReynolds, K. Husmann, J.D. McCoy, R.N. Maki, R.M. Holguin, J.D. Bernardin, A.A. Siranosian 
Markforged Continuous Fiber Composite Material Testing 
Technical Report LA-UR-20-25195 (2020)

C.S. Stevenson, J.G. Curro, J.D. McCoy 
Gruneisen parameters of bead-spring chains: MD simulation and theory
J. Chem. Phys. 153, 244903 (2020)

G.K. Arechederra, J.D. McCoy, J.M. Kropka 
Interplay Between Chemical and Physical Aging in Diethanolamine Cured Diglycidyl Ether of Bisphenol-A (DGEBA) Epoxy
Polymer 185, 121937 (2019).

J.D. McCoy, W.B. Ancipink, S.R. Maestas, L.R. Draelos, D.B. Devries, J.M. Kropka
Reactions of DGEBA epoxy cured with diethanolamine: Isoconversional kinetics and implications to network structure
Thermochimica Acta 671, 149 (2019)

G.K. Arechederra, L.R. Draelos, W.B. Ancipink, J.D. McCoy, J. M. Kropka
The insulating effect of the low thermal conductivity of epoxy on the resolution of the heat of reaction during polymerization by differential scanning calorimetry
Thermochimica Acta 656, 144 (2017)

C. S. Stevenson, J. G. Curro, J. D. McCoy
The Glass Transition Temperature of Thin Films:
A Molecular Dynamics Study for Bead-Spring Models
J. Chem. Phys. 146, 203322 (2017)

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).

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).

 

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).

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).

J. R. Brown, and J. D. McCoy
Nonlinear dynamic heat capacity of a bead-spring polymeric glass former
J. Chem. Phys. 137, 244504 (2012).

J. R. Brown, and J. D. McCoy
The potential energy landscape contribution to the dynamic heat capacity
J. Chem. Phys. 134, 194503 (2011).

 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).

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).

J. D. McCoy and J. G. Curro
Van der Waals model for phase transitions in thermoresponsive surface films
J. Chem. Phys. 130, 194708 (2009)

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).

J. R. Brown, J. D. McCoy, and D. B. Adolf
Driven simulations of the dynamic heat capacity
J. Chem. Phys. 131, 104507 (2009).

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).

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).

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).

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).

J. D. McCoy and J. G. Curro
The colloidal force of bead-spring chains in a good solvent
J. Chem. Phys. 122, 164905 (2005).

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).

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).

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).

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).

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).

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)

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).

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).

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).

J. G. Curro, J. D. McCoy, and Y. Ye*
Self-Assembly of Polymers in Confined Geometries.
Sandia Report SAND2003-3869 (2003).

J. D. McCoy and J.G. Curro.
Conjectures on the Glass Transition of Polymers in Confined Geometries.
J. Chem. Phys. 116, 9154 (2002).

J.D. McCoy, Y. Ye, and J.G. Curro,
Application of density functional theory to tethered polymer chains: Athermal systems
J. Chem. Phys. 117, 2975 (2002).

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).

J. D. McCoy, M. A. Teixeira, and J. G. Curro
Polymeric contributions to entropic surface forces.
J. Chem. Phys. 114, 4289 (2001).

J. G. Curro, D. Rottach and J. D. McCoy
Dynamical Properties of Polymers: Computational Modeling.
Sandia Report SAND2001-0171 (2001).

J. G. Curro, J. D. McCoy, A. L. Frischknecht, and K. Yu
Molecular Self-Assembly.
Sandia Report SAND2001-3417 (2001).

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).

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).

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).

T.S. Weeks, D. Adolf, and J.D. McCoy
Cohesive failure in partially cured epoxies.
Macromolecules 32, 1918-1922 (1999).

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).

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).

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).

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)

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).

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).

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).

J.D. McCoy, and J. G. Curro,
The mapping of explicit atom onto united atom potentials.
Macromolecules 31,9362-9368 (1998).

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).

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).

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).

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),

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).

 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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

R. McRae, J.D. McCoy,and A.D.J. Haymet,
Density Functional Theory of Vacancies.
J. Chem. Phys. 93, 4281-4289 (1990).

J.D. McCoy and A.D.J. Haymet,
Theory of Freezing: The Inhomogeneous Ornstein-Zernike Equation. 
Int. J. Therm. 10, 87-100 (1989).

J.D. McCoy, S. Rick, and A.D.J. Haymet,
Freezing of Quantum Liquids.
J. Chem. Phys. 90, 4622-4623 (1989).

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).

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).

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).

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).

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).