Edwards Publications

A theory for the coexistence of coiled and stretched configurational phases in the extensional flow of entangled polymer melts, M.H. Nafar Sefiddashti, B.J. Edwards, B. Khomami, and E.S.G. Shaqfeh, J. Chem. Phys., 154, 204907 (2021).

A simple thermodynamic method for quantifying phase transitions in polymeric liquids, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, Macromolecules, 53, 10487-10502 (2020)

Effects of chain length and polydispersity on shear banding in simple shear flow of polymeric melts, M. Boudaghi-Khajehnobar, B.J. Edwards, and B. Khomami, Soft Matter, 16, 6468-6483 (2020) [cover article].

Flow-induced phase separation and crystallization in entangled polyethylene solutions under elongational flow, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, Macromolecules, 53, 6432-6451 (2020) [cover article].

Flow-induced crystallization of a polyethylene liquid above the melting temperature and its nonequilibrium phase diagram, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, Phys. Rev. Res., 2, 013035 (2020).

High-fidelity scaling relationships for determining dissipative particle dynamics parameters from atomistic molecular dynamics simulations of polymeric liquids, M.H. Nafar Sefiddashti, M. Boudaghi-Khajehnobar, B.J. Edwards, and B. Khomami, Scient. Rep., 10, 4458 (2020).

Elucidating the molecular rheology of entangled polymeric fluids via comparison of atomistic simulations and model predictions, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, Macromolecules, 52, 8124-8143 (2019).

Individual molecular dynamics of an entangled polyethylene melt undergoing steady shear flow: steady-state and transient dynamics, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, Polymers, 11, 476-501 (2019).

Configurational microphase separation in elongational flow of an entangled polymer liquid, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, Phys. Rev. Lett., 121, 247802 (2018).

Accuracy of the single-mode model of controlled release from hollow porous nanospheres, B.J. Edwards, A. Wang, C.N. Edwards, and H. Yin, Eng. Sci., 3, 41-47 (2018).

Ion transport through single-walled carbon nanotubes: effects of electric field and fixed surface charge, M. Aranha and B.J. Edwards, Chem. Phys. Lett., 712, 95-101 (2018).

Editorial: Introducing Engineered Science, H. Gu, D. Cao, J. Kong, J. Gu, Q. Jiang, Y. Li, B. Wang, X. Yan, Y.Chen, J.E. Ryu, M. Hu, Y. Yan, Z. Guo, B.J. Edwards, and D.P. Young, Eng. Sci., 1, 1-3 (2018).

Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, J. Chem. Phys., 148, 141103 (2018). [Chosen as Editor’s Pick.]

In-plane and out-of-plane rotational motion of individual chain molecules in steady shear flow of polymer melts and solutions, C.N. Edwards, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, J. Mol. Graph. Model., 81, 184-196 (2018).

Improvement of the tribological properties of a lithium-based grease by addition of graphene, J. Zhang, J. Li, A. Wang, B.J. Edwards, Z. Li, Y. Ding, and H. Yin, J. Nanosci. Nanotechnol., 18, 7163-7169 (2018).

Evaluation of reptation-based modeling of entangled polymeric fluids including chain rotation via nonequilibrium molecular dynamics simulation, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, Phys. Rev. Fluids, 2, 083301 (2017).

Modeling controlled release from hollow porous nanospheres, A.L. Wang and B.J. Edwards, Int. J. Heat Mass Trans., 103, 997-1007 (2016).

Steady shearing flow of a moderately entangled polyethylene liquid, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, J. Rheol., 60, 1227-1244 (2016).

Modeling of proton conductivity through perfluorosulfonate acid electrolyte membranes, B. Zhang and B.J. Edwards, ECS Trans., 66, 163-177 (2015).

Proton conductivity in perfluorosulfonate acid membranes via continuum percolation theory, B. Zhang and B.J. Edwards, J. Electrochem. Soc., 162, F1088-F1095 (2015).

The effect of particle size on the morphology and thermodynamics of diblock copolymer/tethered-particle membranes, B. Zhang and B.J. Edwards, J. Chem. Phys., 142, 214907 (2015).

Individual chain dynamics of a polyethylene melt undergoing steady shear flow, M.H. Nafar Sefiddashti, B.J. Edwards, and B. Khomami, J. Rheol., 59, 119-153 (2015). (Cover and featured article.)

Characterization of the Flory-Huggins interaction parameter of polymer thermodynamics, T.H. Russell, B.J. Edwards, and B. Khomami, EPL, 108, 66003 (2014).

Block copolymer morphology formation on topographically complex surfaces: A self-consistent field theoretic study, X. Ye, B.J. Edwards, and B. Khomami, Macromol. Rapid Comm., 35, 702-707 (2014).

A self-consistent field study of diblock copolymer/charged particle system morphologies for nanofiltration membranes, B. Zhang, X. Ye, and B.J. Edwards, J. Chem. Phys.,139, 244909 (2013).

A macroscopic model of proton transport through the membrane-ionomer interface of a polymer electrolyte membrane fuel cell, M. Kumar, B.J. Edwards, and S.J. Paddison, J. Chem. Phys., 138, 064903 (2013).

Morphology tailoring of thin film block copolymers on patterned substrates, X. Ye, B.J. Edwards, and B. Khomami, Macromol. Rapid Comm., 33, 392-395 (2012).

A mean-field anisotropic diffusion model for unentangled polymeric liquids and semi-dilute solutions:  model development and comparison with experimental and simulation data, J.M. Kim, P.S. Stephanou, B.J. Edwards, and B. Khomami, J. Non-Newtonian Fluid Mech., 166, 593-606 (2011).

Elucidating the formation of block copolymer nanostructures on patterned surfaces: a self-consistent field theory study, X. Ye, B.J. Edwards, and B. Khomami, Macromolecules, 43, 9594-9597 (2010).

Analysis of the configurational temperature of polymeric liquids under shear and elongational flows using nonequilibrium molecular dynamics and Monte Carlo simulations, C. Baig and B.J. Edwards, J. Chem. Phys., 132, 184906 (2010).

Atomistic simulation of crystallization of a polyethylene melt in steady uniaxial extension, C. Baig and B.J. Edwards, J. Non-Newtonian Fluid Mech., 165, 992-1004 (2010).

Atomistic simulation of flow-induced crystallization at constant temperature, C. Baig and B.J. Edwards, Europhys. Lett., 89, 36003 (2010).

Dynamics of individual molecules of linear polyethylene liquids under shear:  atomistic simulation and comparison with a free-draining bead-rod chain, J.M. Kim, B.J. Edwards, D.J. Keffer, and B. Khomami, J. Rheol., 54, 283-310 (2010).

Single-chain dynamics of linear polyethylene liquids under shear flow, J.M. Kim, B.J. Edwards, D.J. Keffer, and B. Khomami, Phys. Lett. A, 373, 769-772 (2009).

A reactive molecular dynamics study of the thermal decomposition of perfluorodimethyl ether, B. Jiang, M. Esai Selvan, D.J. Keffer, and B.J. Edwards, J. Phys. Chem. B, 113, 13670-13677 (2009).

Comparison of the hydration and diffusion of protons of perfluorosulfonic acid membranes with molecular dynamics simulations, S. Cui, J. Liu, M. Esai Selvan, S.J. Paddison, D.J. Keffer, and B.J. Edwards, J. Phys. Chem. B, 112, 13273-13284 (2008).

Atomistic simulation of energetic and entropic elasticity in short-chain polyethylenes, T.C. Ionescu, V.G. Mavrantzas, D.J. Keffer, and B.J. Edwards, Virt. J. Biol. Phys. Res., 15, 6 (2008).

Comparison of perfluoropolyethers and n-alkanes under shear via nonequilibrium molecular dynamics simulation, B. Jiang, J.M. Kim, D.J. Keffer, and B.J. Edwards, Mol. Sim., 34, 231-242 (2008).

Temperature increases caused by shear banding in as-cast and relaxed Zr-based bulk-metallic glasses in compression, W.H. Jiang, F.X. Liu, H.H. Liao, H. Choo, P.K. Liaw, B.J. Edwards, and B. Khomami, J. Mat. Res., 23, 2967-2974 (2008).

A quantum mechanical study of the decomposition of CF₃OCF₃ and CF₃CF₂OCF₂CF₃ in the presence of AIF₃, B. Jiang, D.J. Keffer, and B.J. Edwards, J. Phys. Chem. A, 112, 2604-2609 (2008).

Molecular-level modeling of the structure and wetting of electrode/electrolyte interfaces in hydrogen fuel cells, J. Liu, M. Esai Selvan, S. Cui, B.J. Edwards, D.J., Keffer, and W.V. Steele, J. Phys. Chem. C, 112, 1984-1993 (2008).

Molecular dynamics study of structure and transport of water and hydronium ions at the membrane/vapor interface of nafion, M. Esai Selvan, J. Liu, D.J Keffer, S. Cui, B.J. Edwards, and W.V. Steele, J. Phys. Chem. C, 112, 1975-1984 (2008).

Atomistic simulation of energetic and entropic elasticity in short-chain polyethylenes, T.C. Ionescu, V.G. Mavrantzas, D.J. Keffer, and B.J. Edwards, J. Rheol., 52, 567-589 (2008).

Visualization of conformational changes of linear short-chain polyethylenes under shear and elongational flows, J.M. Kim, B.J. Edwards, and D.J. Keffer, J. Mol. Graph. Model., 26, 1046-1056 (2008).

Rheological and entanglement characteristics of linear chain polyethylene liquids in planar Couette and planar elongational flows, J.M. Kim, D.J. Keffer, M. Kröger, and B.J. Edwards, J. Non-Newtonian Fluid Mech., 152, 168-183 (2008).

A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble, D.J. Keffer, C. Baig, P. Adhangale, B.J. Edwards, J. Non-Newtonian Fluid Mech., 152, 129-130 (2008).

An examination of droplet deformation and break-up between concentrically rotating cylinders, M. Dressler and B.J. Edwards, J. Non-Newtonian Fluid Mech., 152, 86-100 (2008).

A multiscale modeling demonstration based on the pair correlation function, C.Y. Gao, D.M. Nicholson, D.J. Keffer, and B.J. Edwards, J. Non-Newtonian Fluid Mech., 152, 140-147 (2008).

Energetic and entropic elasticity of nonisothermal flowing polymers:  experiment, theory, and simulation, T.C. Ionescu, B.J. Edwards, D.J. Keffer, and V.G. Mavrantzas, J. Rheol., 52, 105-140 (2008).

Comparison of rheological properties of perfluoropolyethers through simulation and experiment, B. Jiang, N.J. Crawford, D.J. Keffer, B.J. Edwards, and J.J. Adcock, Mol. Sim., 33, 881-888 (2007).

Using multiple-mode models for fitting and predicting the rheological properties of polymeric melts.  Part II.  Single and double step-strain flows, B. Jiang, P.A. Kamerkar, D.J. Keffer, and B.J. Edwards, J. Appl. Polym. Sci., 105, 2884-2892 (2007).

A molecular dynamics study of a nafion polyelectrolyte membrane and the aqueous phase structure for proton transport, S. Cui, J. Liu, M. Esai Selvan, D.J. Keffer, B.J. Edwards, and W.V. Steele, J. Phys. Chem. B, 111, 2208-2218 (2007).

An experimental study of slip flow in capillaries and semi-hyperbolically converging dies, P.A. Kamerkar and B.J. Edwards, Polym. Eng. Sci., 47, 159-167 (2007).

A molecular dynamics study of the stress-optical behavior of a linear short-chain polyethylene melt under shear, C. Baig, B.J. Edwards, and D.J. Keffer, Rheo. Acta, 46, 1171-1186 (2007).

Structure formation under steady-state isothermal planar elongational flow of n-eicosane:  a comparison between simulation and experiment, T.C. Ionescu, C. Baig, B.J. Edwards, D.J. Keffer, and A. Habenschuss, Virt. J. Biol. Phys. Res., 11, 3 (2006).

A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric-isothermal ensemble, D.J. Keffer, C. Baig, P. Adhangale, and B.J. Edwards, Molecul. Simul., 32, 345-356 (2006).

A validation of the p-SLLOD equations of motion for homogeneous steady-state flows, B.J. Edwards, C. Baig, and D.J. Keffer, J. Chem. Phys., 124, 194104 (2006).

Estimation and analysis of the rheological properties of a perfluoropolyether through molecular dynamics simulation, B. Jiang, D.J. Keffer, and B.J. Edwards, J. Fluor. Chem., 127, 787-795 (2006).

Channel, tube, and Taylor-Couette flow of complex viscoelastic fluid models, M. Dressler and B.J. Edwards, Rheol. Acta, 46, 59-82 (2006).

Structure formation under steady-state isothermal planar elongational flow of n-eicosane: a comparison between simulation and experiment, T.C. Ionescu, C. Baig, B.J. Edwards, D.J. Keffer, and A. Habenschuss, Phys. Rev. Lett., 96, 037802 (2006).

A comparison of simple rheological models and simulation data of n-hexadecane under shear and elongational flow, C. Baig, B. Jiang, B.J. Edwards, D.J. Keffer, and H.D. Cochran, J. Rheol., 50, 625-640 (2006).

Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations, C. Baig, B.J. Edwards, D.J. Keffer, H.D. Cochran, and V.A. Harmandaris, J. Chem. Phys., 124, 084902 (2006).

Using multiple-mode models for fitting and predicting the rheological properties of polymeric melts, B. Jiang, P.A. Kamerkar, D.J.Keffer, and B.J. Edwards, J. Appl. Polym. Sci., 99, 405-423 (2006).

An examination of the validity of non-equilibrium molecular dynamics simulation algorithms for arbitrary steady-state flows, B.J. Edwards, C. Baig, and D.J. Keffer, J. Chem. Phys., 123, 114106 (2005).

Rheological and structural studies of liquid decane, hexadecane, and tetracosane under planar elongational flow using nonequilibrium molecular dynamics simulations, C. Baig, B.J. Edwards, D.J. Keffer, and H. D. Cochran, J. Chem. Phys., 122, 184906 (2005).

On the relationship between Fickian diffusivities at the continuum and molecular levels, D.J. Keffer, C.Y. Gao, and B.J. Edwards, J. Phys. Chem. B, 109, 5279-5288 (2005).

Modeling the dynamic propagation of shear bands, B.J. Edwards, K. Feigl, M.L. Morrison, B. Yang, P.K. Liaw, and R.A. Buchanan, Scripta Mater., 53, 881-885 (2005).

A method for calculating rheological and morphological properties of constant-volume polymer blend models in inhomogeneous flow fields, M. Dressler and B.J. Edwards, J. Non-Newtonian Fluid Mech., 130, 77-95 (2005).

A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow, C. Baig, B.J. Edwards, D.J. Keffer, and H.D. Cochran, J. Chem. Phys., 122, 114103 (2005).

Shear thickening in dilute polymer solutions:  transient analysis, P.A. Kamerkar, B.J. Edwards, D.J. Keffer, and C.W. Reneau, Chem. Eng. Commun., 192, 89-107 (2005).

Letter to the Editor: Comments on “Thermodynamic admissibility of the reptation model” [J. Rheol. 48, 53 (2004)], B.J. Edwards, J. Rheol., 48, 705-708 (2004).

Nonequilibrium thermodynamics and complex fluids, B.J. Edwards and A.N. Beris, J. Non-Newtonian Fluid Mech., 120, 1-2 (2004).

Derivation of a pressureless formulation for spectral direct numerical simulation of incompressible channel flows based on a functional formalism, B.J. Edwards and A.N. Beris, J. Non-Newtonian Fluid Mech., 120, 241-250 (2004).

Rheology of polymer blends with matrix viscoelasticity and narrow droplet size distribution, M. Dressler and B.J. Edwards, J. Non-Newtonian Fluid Mech., 120, 189-205 (2004).

Determination of statistically reliable transport diffusivities from molecular dynamics simulation, D.J. Keffer, B.J. Edwards, and P. Adhangale, J. Non-Newtonian Fluid Mech., 120, 41-53 (2004).

A test case for predicting the rheological properties of polymeric liquids:  the multiple coupled Maxwell modes model, B. Jiang, P.A. Kamerkar, D.J. Keffer, and B.J. Edwards, J. Non-Newtonian Fluid Mech., 120, 11-32 (2004).

The influence of matrix viscoelasticity on the rheology of polymer blends, M. Dressler and B.J. Edwards, Rheol. Acta, 43, 257-282 (2004).

A rheological and morphological model for blends of flexible and rigid macromolecules, B.J. Edwards and K.L. Williams, Polym. Sci. Eng., 43, 1778-1787 (2003).

A numerical study of the measurement of elongational viscosity of polymeric fluids in a semihyperbolically converging die, K. Feigl, F.X. Tanner, B.J. Edwards, and J.R. Collier, J. Non-Newtonian Fluid Mech., 115, 191-215 (2003).

A rheological model with constant approximate volume for immiscible blends of ellipsoidal droplets, B.J. Edwards and M. Dressler, Rheol. Acta, 42, 326-337 (2003).

Modeling shear thickening in dilute polymer solutions:  temperature, concentration, and molecular weight dependencies, B. Jiang, D.J. Keffer, B.J. Edwards, and J.N. Allred, J. Appl. Polym. Sci., 90, 2997-3011 (2003).

Rheological models with microstructural constraints, B.J. Edwards, M. Dressler, M. Grmela, and A. Ait-Kadi, Rheol. Acta, 42, 64-72 (2003).

Noncanonical Poisson brackets and Hamiltonian evolution equations for nonequilibrium molecular dynamics simulations, M. Dressler and B.J. Edwards, Int. J. Mod. Phys. C, 13, 1273-1283 (2002).

An examination of the shear-thickening behavior of high-molecular-weight polymers dissolved in low-viscosity Newtonian solvents, B.J. Edwards, D.J. Keffer, and C. Reneau, J. Appl. Polym. Sci., 85, 1714-1735 (2002).

.) Evaluation of the thermodynamic consistency of closure approximations in several models proposed for the description of liquid crystalline dynamics, B.J. Edwards, J. Non-Equilib.Thermodyn., 27, 5-24 (2002).

A reversible problem in non-equilibrium thermodynamics: Hamiltonian evolution equations for non-equilibrium molecular dynamics simulations, B.J. Edwards and M. Dressler, J. Non-Newtonian Fluid Mech., 96, 163-175 (2001).

Macroscopic thermodynamics of flowing polymeric liquids, M. Dressler, B.J. Edwards, and H.C. Öttinger, Rheol. Acta, 38, 2028-2043 (1999).

Generalized Doi-Ohta model for multiphase flow developed via GENERIC, N.J. Wagner, H.C. Öttinger, and B.J. Edwards, AIChE J., 45, 1169-1181 (1999).

Rotational motion and Poisson bracket structures in rigid particle systems and anisotropic fluid theory, B.J. Edwards and A.N. Beris, Open Syst. Information Dyn., 5, 333-368 (1998).

An analysis of single and double generator thermodynamic formalisms for complex fluids.  Part II.  The microscopic description, B.J. Edwards, A.N. Beris, and H.C. Öttinger, J. Non-Equilib. Thermodyn., 23, 334-350 (1998).

An analysis of single and double generator thermodynamic formalisms for the macroscopic description of complex fluids, B.J. Edwards, J. Non-Equilib. Thermodyn., 23, 301-333 (1998).

Efficient pseudospectral flow simulations in moderately complex flow geometries, C.D. Dimitropoulos, B.J. Edwards, K.-S. Chae, and A.N. Beris, J. Comp. Phys., 144, 517-549 (1998).

On the relationships between thermodynamic formalisms for complex fluids, B.J. Edwards, H.C. Öttinger, and R.J.J. Jongschaap, J. Non-Equilib. Thermodyn., 22, 356-373 (1997).

Time/structure invariance criteria for closure approximations, B.J. Edwards and H.C. Öttinger, Phys. Rev. E, 56, 4097-4103 (1997).

Out-of-plane orientational dynamics of polymer liquid crystals under flow, N.C. Andrews, A.J. McHugh, and B.J. Edwards, J. Rheol., 40, 459-469 (1996).

A model with two coupled Maxwell modes, B.J. Edwards, V.G. Mavrantzas, and A.N. Beris, J. Rheol., 40, 917-942 (1996).

Continuum dynamic behavior of homogeneous liquid-crystalline polymers under the imposition of shear and magnetic fields, N.C. Andrews, B.J. Edwards, and A.J. McHugh, J. Rheol., 39, 1161-1181 (1995).

Flow-induced ordering and conformational rearrangement in hydroxypropyl-cellulose solutions, B.J. Edwards, A.J. McHugh, and A. Immaneni, J. Rheol., 39, 527-544 (1995).

On the admissibility criteria for linear viscoelasticity kernels, A.N. Beris and B.J. Edwards, Rheol. Acta, 32, 505-510 (1993).

A rheo-optical study of flow-induced pretransitional ordering in solutions of lyotropic semi-rigid macromolecules, B.J. Edwards and A.J. McHugh, J. Rheol, 37, 743-774 (1993).

Internal variables for relaxation phenomena in heat and mass transfer, N.S. Kalospiros, B.J. Edwards, and A.N. Beris, Int. J. Heat Mass Trans, 36, 1191-1200 (1993).

The dynamics of a thermotropic liquid crystal, B.J. Edwards and A.N. Beris, Eur. J. Mech., B/Fluids, 11, 121-142 (1992).

Noncanonical Poisson bracket for nonlinear elasticity with extensions to viscoelasticity, B.J. Edwards and A.N. Beris, J. Phys. A:   Math. Gen., 24, 2461-2480 (1991).

The dynamical behavior of liquid crystals:  a continuum description through generalized brackets, B.J. Edwards, A.N. Beris, and M. Grmela, Mol. Cryst. Liq. Cryst., 201, 51-86 (1991).

A unified view of transport phenomena based on the generalized bracket formulation, B.J. Edwards and A.N. Beris, Ind. Eng. Chem. Res., 30, 873-881 (1991).

Remarks concerning compressible viscoelastic fluid models, B.J. Edwards and A.N. Beris, J. Non-Newtonian Fluid Mech., 36, 411-417 (1990).

Generalized constitutive equation for polymeric liquid crystals, part 2.  non-homogeneous systems, B.J. Edwards, A.N. Beris, M. Grmela, and R.G. Larson J. Non-Newtonian Fluid Mech., 36, 243-254 (1990).

Poisson bracket formulation of viscoelastic flow equations of differential type:  a unified approach, A.N. Beris and B.J. Edwards, J. Rheol., 34, 503-538 (1990).

Order parameter representation of spatial inhomogeneities in polymeric liquid crystals, B.J. Edwards and A.N. Beris, J. Rheol., 33, 1189-1193 (1989).

Flow-induced orientation in monodomain systems of polymeric liquid crystals, B.J. Edwards and A.N. Beris, J. Rheol., 33, 537-557 (1989).

Molecular weight fractionation in tubular flow-induced crystallization of polyethylene, A.J. McHugh, E. Vrahopoulou, and B.J. Edwards, J. Polym. Sci.:  Polym. Phys. Ed., 25, 953-956 (1987).