Journal Articles

Puja Agarwala, Shane Donaher, Baskar Ganapathysubramanian, Enrique Daniel Gomez and Scott T Milner, 2023, "Machine Learning Identifies Strong Electronic Contacts in Semiconducting Polymer Melts", Macromolecules, 56, (15), pp. 5698--5707

Bolton Tran, Yuxing Zhou, Michael J Janik and Scott T Milner, 2023, "Negative Dielectric Constant of Water at a Metal Interface", Physical Review Letters, 131, (24), pp. 248001

Puja Agarwala, Enrique Daniel Gomez and Scott T Milner, 2023, "Predicting ? from Concentration Response to Spatially Varying Potentials", Macromolecules, 56, (17), pp. 6859--6869

Ritwick Kali and Scott T Milner, 2023, "Simulations predict water uptake and transport in nanostructured ion exchange membranes", Journal of Membrane Science, 687, pp. 122060

Sai Vineeth Bobbili and Scott T Milner, 2022, "Closed-Loop Phase Behavior of Nonstoichiometric Coacervates in Coarse-Grained Simulations", Macromolecules, 55, (2), pp. 511--516

Puja Agarwala, Enrique Daniel Gomez and Scott T Milner, 2022, "Fast, Faithful Simulations of Donor–Acceptor Interface Morphology", Journal of Chemical Theory and Computation, 18, (11), pp. 6932--6939

Ritwick Kali and Scott T Milner, 2022, "Hydration shell stripping governs ion rejection in PAP[5] water channels", Molecular Systems Design \& Engineering, 7, (7), pp. 809--819

Bolton Tran, Yusheng Cai, Michael J Janik and Scott T Milner, 2022, "Hydrogen Bond Thermodynamics in Aqueous Acid Solutions: A Combined DFT and Classical Force-Field Approach.", The journal of physical chemistry. A, 126, (40), pp. 7382--7398

Ritwick Kali and Scott T Milner, 2022, "Insertion free energy of PAP[5] water channels into block copolymer membranes", Molecular Systems Design \& Engineering, 7, (3), pp. 273--284

Bolton Tran, Scott T Milner and Michael J Janik, 2022, "Kinetics of Acid-Catalyzed Dehydration of Alcohols in Mixed Solvent Modeled by Multiscale DFT/MD", ACS Catalysis, 12, (21), pp. 13193--13206

Ritwick Kali, Wezi D Mkandawire and Scott T Milner, 2022, "Optimizing the structure and performance of biomimetic water channels", Molecular Systems Design \& Engineering

Shreya Shetty, Puja Agarwala, Enrique Daniel Gomez and Scott T Milner, 2022, "Predicting mixing free energy using mutual ghosting", Molecular Systems Design \& Engineering

Wezi D. Mkandawire and Scott T Milner, 2022, "Pulling simulation predicts mixing free energy for binary mixtures", Soft Matter, 18, (41), pp. 7998--8007

Sai Vineeth Bobbili and Scott T Milner, 2021, "Measuring packing length in simulations for different polymer architectures", Journal of Rheology, 65, (6), pp. 1245 -- 1253

Ritwick Kali, Erha Andini and Scott T Milner, 2021, "Molecular dynamics simulation based design of biomimetic membrane with artificial water channels", Journal Of Membrane Science, 630

Shreya Shetty, Enrique Daniel Gomez and Scott T Milner, 2021, "Predicting ? of Polymer Blends Using Atomistic Morphing Simulations", Macromolecules, 54, (22), pp. 10447--10455

Wezi D Mkandawire and Scott T Milner, 2021, "Simulated Osmotic Equation of State for Poly(ethylene Oxide) Solutions Predicts Tension-Induced Phase Separation", Macromolecules, 54, (8), pp. 3613 -- 3619

Sai Vineeth Bobbili and Scott T Milner, 2021, "A simple simulation model for complex coacervates", Soft Matter, 17, (40), pp. 9181 -- 9188

Sai Vineeth Bobbili and Scott T Milner, 2020, "Chain tension reduces monomer friction in simulated polymer melts", Journal of Rheology, 64, (6), pp. 1373

Shreya Shetty, Milena M Adams, Enrique Daniel Gomez and Scott T Milner, 2020, "Morphing Simulations Reveal Architecture Effects on Polymer Miscibility", Macromolecules

Scott T Milner, 2020, "Unified Entanglement Scaling for Flexible, Semiflexible, and Stiff Polymer Melts and Solutions", Macromolecules, 53, (4), pp. 1314--1325

Joel H Bombile, Shreya Shetty, Michael J Janik and Scott T Milner, 2020, "Polaron hopping barriers and rates in semiconducting polymers", Physical Chemistry Chemical Physics, 22, (7), pp. 4032--4042

Sai Vineeth Bobbili and Scott T Milner, 2020, "Simulation Study of Entanglement in Semiflexible Polymer Melts and Solutions", Macromolecules, 53, (10), pp. 3861--3872

Prithvi Tipirneni, Vishal Jindal, Michael J Janik and Scott T Milner, 2020, "Tight binding models accurately predict band structures for copolymer semiconductors", Physical Chemistry Chemical Physics, 347, pp. 539

Colin Gillespie and Scott T Milner, 2020, "Using osmotic pressure simulations to test potentials for ions", Soft Matter, 16, (42), pp. 9816--9821

Scott T Milner, 2019, "Early stages of spreading and sintering"

Wenlin Zhang, Joel H Bombile, Albree R Weisen, Renxuan Xie, Ralph Colby, Michael J Janik, Scott T Milner and Enrique Daniel Gomez, 2019, "Thermal Fluctuations Lead to Cumulative Disorder and Enhance Charge Transport in Conjugated Polymers", Macromolecular Rapid Communications, 110, pp. 1900134

Joel H Bombile, Michael J Janik and Scott T Milner, 2019, "Energetics of exciton binding and dissociation in polythiophenes: a tight binding approach", Physical Chemistry Chemical Physics, 21, (22), pp. 11999--12011

Shreya Shetty, Enrique Daniel Gomez and Scott T Milner, 2019, "Nematic Coupling in Polybutadiene from MD Simulations", Macromolecules, 52, (2), pp. 528--534

Zhifeng Chen, Ji Woong Chang, Choumini Balasanthiran, Scott T Milner and Robert M Rioux, 2019, "Anisotropic Growth of Silver Nanoparticles Is Kinetically Controlled by Polyvinylpyrrolidone Binding", Journal Of The American Chemical Society, 141, (10), pp. 4328--4337

Qin Chen and Scott T Milner, 2018, "Effects of Anisotropy and Disorder on Crystal\textendashMelt Tensions in Polyolefins", Macromolecules, 51, (18), pp. 7121--7133

Wenlin Zhang, Scott T Milner and Enrique Daniel Gomez, 2018, "Nematic Order Imposes Molecular Weight Effect on Charge Transport in Conjugated Polymers", ACS Central Science, 4, (3), pp. 413--421

Joel H Bombile, Michael J Janik and Scott T Milner, 2018, "Polaron formation mechanisms in conjugated polymers", Physical Chemistry Chemical Physics, 20, (1), pp. 317--331

Pengfei Zhan, Wenlin Zhang, Ian E Jacobs, David M Nisson, Renxuan Xie, Albree R Weissen, Ralph Colby, Moul\'e, Adam J, Scott T Milner, Janna K Maranas and Enrique Daniel Gomez, 2018, "Side Chain Length Affects Backbone Dynamics in Poly(3-Alkylthiophene)s", Journal Of Polymer Science Part B-Polymer Physics, 56, (17), pp. 1193--1202

Behzad Nazari, Han Tran, Burke Beauregard, Matthew Flynn-Hepford, Douglas Harrel, Scott T Milner and Ralph Colby, 2018, "Two Distinct Morphologies for Semicrystalline Isotactic Polypropylene Crystallized after Shear Flow", Macromolecules, 51, (13), pp. 4750--4761

Yuxing Zhou and Scott T Milner, 2018, "A geometrical criterion for glass transition in soft- sphere fluids", Soft Matter, 14, (34), pp. 7075--7082

Yuxing Zhou and Scott T Milner, 2018, "Average and Local T-g Shifts of Plasticized PVC from Simulations", Macromolecules, 51, (10), pp. 3865--3873

Jiawei Luo, Yuxing Zhou, Scott T Milner, Carlo G Pantano and Seong H Kim, 2017, "Molecular Dynamics Study of Correlations Between IR Peak Position and Bond Parameters of Silica and Silicate Glasses: Effects of Temperature and Stress", Journal Of The American Ceramic Society, 101, (1), pp. 178-188

Joseph F Rudzinski, Keran Lu, Scott T Milner, Janna K Maranas and William G Noid, 2017, "Extended Ensemble Approach to Transferable Potentials for Low Resolution Coarse-Grained Models of Ionomers", Journal Of Chemical Theory And Computation, 13, (5), pp. 2185-2201

Qin Chen, Daniel Kozuch and Scott T Milner, 2017, ""Plunger" Method for Simulating Crystal-Melt Interfacial Free Energies", Macromolecules, 50, (12), pp. 4797-4806

Keran Lu, Janna K Maranas and Scott T Milner, 2017, "Depletion attraction of sheet-like ion aggregates in low-dielectric ionomer melts", Journal Of Chemical Physics, 146, (6)

Wenlin Zhang, Enrique Daniel Gomez and Scott T Milner, 2017, "Predicting Flory-Huggins chi from Simulations", Physical Review Letters, 119, (1)

Qin Chen and Scott T Milner, 2017, "Predicting Raman Spectra of Condensed Polymer Phases from MD Simulations", Macromolecules, 50, (24), pp. 9773-9787

Yuxing Zhou and Scott T Milner, 2017, "Short-Time Dynamics Reveals T-g Suppression in Simulated Polystyrene Thin Films", Macromolecules, 50, (14), pp. 5599-5610

Zifeng Li, Kristen A Fichthorn and Scott T Milner, 2016, "Surfactant Binding to Polymer–Water Interfaces in Atomistic Simulations", Langmuir, 32, (30), pp. 7519–7529

Fawzi G Hamad, Ralph Colby and Scott T Milner, 2016, "Transition in Crystal Morphology for Flow-Induced Crystallization of Isotactic Polypropylene", Macromolecules, pp. acs.macromol.6b00303–15

Daniel J Kozuch, Wenlin Zhang and Scott T Milner, 2016, "Predicting the Flory-Huggins Parameter for Polymers with Stiffness Mismatch from Molecular Dynamics Simulations", Polymers, 8, (6)

Jeffrey DeFelice, Scott T Milner and Jane E G Lipson, 2016, "Simulating Local T-g Reporting Layers in Glassy Thin Films", Macromolecules, 49, (5), pp. 1822–1833

Yuxing Zhou and Scott T Milner, 2016, "Static lengths in glass-forming monodisperse hard-sphere fluids from periodic array pinning", Soft Matter, 12, (2), pp. 402–407

Yuxing Zhou and Scott T Milner, 2016, "Structural entropy of glassy systems from graph isomorphism", Soft Matter, 12, (35), pp. 7281–7288

Wenlin Zhang, Enrique Daniel Gomez and Scott T Milner, 2016, "Surface-Induced Chain Alignment of Semiflexible Polymers", Macromolecules, 49, (3), pp. 963–971

Jian Qin and Scott T Milner, 2016, "Tube Dynamics Works for Randomly Entangled Rings", Physical Review Letters, 116, (6)

Wenlin Zhang, Enrique Daniel Gomez and Scott T Milner, 2016, "Using surface-induced ordering to probe the isotropic-to-nematic transition for semiflexible polymers", Soft Matter, 12, (28), pp. 6141–6147

Joel H Bombile, Michael J Janik and Scott T Milner, 2016, "Tight binding model of conformational disorder effects on the optical absorption spectrum of polythiophenes", Physical Chemistry Chemical Physics, 18, (18), pp. 12521–12533

Zifeng Li, Antony K Van Dyk, Susan J Fitzwater, Kristen A Fichthorn and Scott T Milner, 2016, "Atomistic Molecular Dynamics Simulations of Charged Latex Particle Surfaces in Aqueous Solution", Langmuir, 32, (2), pp. 428–441

Keran Lu, Janna K Maranas and Scott T Milner, 2016, "Ion-mediated charge transport in ionomeric electrolytes", Soft Matter, 12, (17), pp. 3943–3954

Christopher Grieco, Melissa P Aplan, Adam Rimshaw, Youngmin Lee, Thinh P Le, Wenlin Zhang, Qing Wang, Scott T Milner, Enrique Daniel Gomez and John B Asbury, 2016, "Molecular Rectification in Conjugated Block Copolymer Photovoltaics", Journal Of Physical Chemistry C, 120, (13), pp. 6978–6988

Wenlin Zhang, Enrique Daniel Gomez and Scott T Milner, 2015, "Predicting Nematic Phases of Semiflexible Polymers", Macromolecules, 48, (5), pp. 1454–1462

Yuxing Zhou and Scott T Milner, 2015, "T1 process and dynamics in glass-forming hard-sphere liquids", Soft Matter, 11, (13), pp. 2700–2705

Fawzi G Hamad, Ralph Colby and Scott T Milner, 2015, "’Lifetime of Flow-Induced Precursors in Isotactic Polypropylene", Macromolecules, 48, (19), pp. 7286–7299

Nicholas B Tito, Scott T Milner and Jane E G Lipson, 2015, "Enhanced diffusion and mobile fronts in a simple lattice model of glass-forming liquids", Soft Matter, 11, (39), pp. 7792–7801

Jing Cao, Jian Qin and Scott T Milner, 2015, "Finding Entanglement Points in Simulated Polymer Melts", Macromolecules, 48, (1), pp. 99–110

Qin Chen, Eric B Sirota, Min Zhang, Tze-Chiang Chung and Scott T Milner, 2015, "Free Surfaces Overcome Superheating in Simulated Melting of Isotactic Polypropylene", Macromolecules, 48, (24), pp. 8885–8896

Fawzi G Hamad, Ralph Colby and Scott T Milner, 2015, "Onset of Flow-Induced Crystallization Kinetics of Highly Isotactic Polypropylene", Macromolecules, 48, (11), pp. 3725–3738

Michael P Howard and Scott T Milner, 2014, "Self-Consistent Real Space Free Energy Calculations for Polyethylene and Isotactic Polypropylene Crystals and Interfaces", Macromolecules

Zifeng Li, Fang Yuan, Kristen A Fichthorn, Scott T Milner and Ronald G Larson, 2014, "Molecular View of Polymer/Water Interfaces in Latex Paint", Macromolecules, 47, (18), pp. 6441–6452

Wenlin Zhang, Enrique Daniel Gomez and Scott T Milner, 2014, "Predicting Chain Dimensions of Semiflexible Polymers from Dihedral Potentials", Macromolecules, 47, (18), pp. 6453–6461

Jian Qin and Scott T Milner, 2014, "Tubes, Topology, and Polymer Entanglement", Macromolecules, 47, (17), pp. 6077–6085

Jing Cao, Jian Qin and Scott T Milner, 2014, "Simulating Constraint Release by Watching a Ring Cross Itself", Macromolecules, 47, (7), pp. 2479–2486

Keran Lu, Joseph F Rudzinski, William G Noid, Scott T Milner and Janna K Maranas, 2014, "Scaling behavior and local structure of ion aggregates in single-ion conductors", Soft Matter, 10, (7), pp. 978–989

Jing Cao and Scott T Milner, 2014, "Dynamics of correlated forces in lattice model of granular solids near jamming", Soft Matter, 10, (1), pp. 96–108

M. P. Howard and Scott T Milner, 2013, "A Simple Model for Heterogeneous Nucleation of Isotactic Polypropylene", Macromolecules, 46, (16), pp. 6593-6599

M. P. Howard and Scott T Milner, 2013, "Calculated Interfacial Free Energies and Hetrogeneous Nucleation of Isotactic Polypropylene", Macromolecules, 46, (16), pp. 6600-6612

M. Zhang, R. H. Colby, Scott T Milner, T. C. M. Chung, T. Huang and W. deGroot, 2013, "Synthesis and Characterization of Maleic Anhydride Grafted Polypropylene with a Well-Defined Molecular Structure", Macromolecules, 46, (11), pp. 4313-4323

J. Newhall, J. Cao and Scott T Milner, 2013, "Lattice Model of Correlated Forces in Granular Solids Near Jamming", Physical Review E, 87, (5)

J. Qin and Scott T Milner, 2013, "Tube Diameter of Oriented and Stretched Polymer Melts", Macromolecules, 46, (4), pp. 1659-1672

N. B. Tito, J. E. G. Lipson and Scott T Milner, 2013, "Lattice Model of Dynamic Heterogeneity and Kinetic Arrest in Glass-Forming Liquids", Soft Matter, 9, (11), pp. 3173-3180

N. B. Tito, J. E. G. Lipson and Scott T Milner, 2013, "Lattice Model of Mobility at Interfaces: Free Surfaces, Substrates, and Bilayers", Soft Matter, 9, (39), pp. 9403-9413

J. Qin, Scott T Milner, P. S. Stephanou and V. G. Mavrantzas, 2012, "Effects of tube persistence length on dynamics of mildly entangled polymers", J. Rheology, 56, pp. 707-723

H. Shen, P. J. Hricko, C. M. Colina and Scott T Milner, 2012, "Chiral elasticity of DNA", Soft Matter, 8, pp. 10090-10094

J. Qin, J. So* and Scott T Milner, 2012, "Tube diameter of stretched and compressed polymers, Macromolecules", 45, pp. 9816-9822

N. B. Tito, J. E. G. Lipson and Scott T Milner, 2012, "Ball-of-yarn conformation of a linear gradient copolymer in a homopolymer melt", Macromolecules, 45, pp. 7607-7620

Scott T Milner and N. Wentzel, 2011, "Twist solitons in ordered phases of n-alkanes", Soft Matter, 7, (16), pp. 7477-7492

J. Qin and Scott T Milner, 2011, "Counting polymer knots to find the entanglement length", Soft Matter, 7, (22), pp. 10676-10693

N. Wentzel and Scott T Milner, 2011, "Simulation of multiple ordered phases in C-23 n-alkane", Journal Of Chemical Physics, 134, (22)

W. Bisbee, J. Qin and Scott T Milner, 2011, "Finding the Tube with Isoconfigurational Averaging", Macromolecules, 44, (22), pp. 8972-8980

M. P. Howard and Scott T Milner, 2011, "Numerical simulation methods for the Rouse model in flow", Physical Review E, 84, (5)

Scott T Milner, 2011, "Polymer crystal-melt interfaces and nucleation in polyethylene", Soft Matter, 7, (6), pp. 2909-2917

Jane E. G. Lipson and Scott T Milner, 2010, "Local and Average Glass Transitions in Polymer Thin Films", Macromolecules, 43, (23), pp. 9874-9880

Laura M. Ramirez, Scott T Milner, Charles E. Snyder, Ralph H. Colby and Darrell Velegol, 2010, "Controlled Flats on Spherical Polymer Colloids", Langmuir, 26, pp. 7644-7649

Nathaniel Wentzel and Scott T Milner, 2010, "Crystal and rotator phases of n-alkanes: a molecular dynamics study", J Chem Phys, 132, pp. 044901-10

Nicholas B. Tito, Jane E. G. Lipson and Scott T Milner, 2010, "Self-Assembly of Lamellar Microphases in Linear Gradient Copolymer Melts", Macromolecules, 43, (24), pp. 10612-10620

Scott T Milner and Jillian D. Newhall, 2010, "Stress Relaxation in Entangled Melts of Unlinked Ring Polymers", Physical Review Letters, 105, (20), pp. 208302

Scott T Milner and Jane E. G. Lipson, 2010, "Delayed Glassification Model for Free-Surface Suppression of T-g in Polymer Glasses", Macromolecules, 43, (23), pp. 9865-9873

J. E. G. Lipson and Scott T Milner, 2009, "Percolation model of interfacial effects in polymeric glasses", Eur. Phys. J. B, 72, pp. 133-137

W. W. Graessley and Scott T Milner, 2009, "Inertially driven transient response in polymeric liquids", J. Non-Newtonian Fluid Mech, 159, pp. 26-33

Scott T Milner, M.-D. Lacasse and W. W. Graessley, 2009, "Why chi is seldom zero for polymer-solvent mixtures", Macromolecules, 42, pp. 876-886

Daniel A. Vega and Scott T Milner, 2007, "Shear damping function measurements for branched polymers", J. Polym. Sci., Part B: Polym. Phys., 45, pp. 3117-3136

H. E. King Jr., Scott T Milner, Min Y. Lin, John P. Singh and T. G. Mason, 2007, "Structure and rheology of organoclay suspensions", Phys. Rev. E: Stat, Nonlinear, Soft Matter Phys., 75, pp. 021403/1 - 021403/20

Yuxing Zhou and Scott T Milner, , "T1 Process and Dynamics in Glass-Forming Hard-sphere Liquids", Soft Matter

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