@article{driscoll_gulati_spontak_hall_1999, title={Grafted polymer tail loop mixtures differing in chain length}, volume={40}, ISSN={["1873-2291"]}, DOI={10.1016/S0032-3861(98)00804-0}, abstractNote={Abstract Studies examining the structure of monolayers formed by polymer chains grafted to a surface typically focus on chains attached at one end (tails). Bond fluctuation simulations are performed here to probe monolayers composed of equimolar mixtures of tails and double-grafted loops in which the looped chain length (Nloop) is varied at constant surface density and tail length (Ntail). Loops force the tails to adopt an extended trajectory normal to the surface, resulting in monolayer stratification. As Nloop increases, the height of the tail sublayer increases to a maximum, and then decreases to converge with the loop sublayer as Nloop→2Ntail. These results are compared to predictions from a self-consistent field theory for bidisperse mixtures of grafted tails.}, number={18}, journal={POLYMER}, author={Driscoll, DC and Gulati, HS and Spontak, RJ and Hall, CK}, year={1999}, month={Aug}, pages={5207–5211} }
 @article{gulati_hall_1998, title={Generalized Flory equations of state for copolymers modeled as square-well chain fluids}, volume={108}, ISSN={["0021-9606"]}, DOI={10.1063/1.476168}, abstractNote={The Generalized Flory–Dimer (GFD) equation of state has been extended to fluids containing copolymers modeled as heteronuclear chains of freely-jointed tangent spheres that interact via a site–site square-well potential. Compressibility factors are obtained for block, alternating and random copolymer fluids. The GFD theory for square-well copolymers requires expressions for the insertion factors of SW monomers in SW monomer mixtures, SW dimers in SW dimer mixtures, and SW heteronuclear dumbbells in SW heteronuclear dumbbell fluids. These insertion factors are obtained using recently-derived perturbation-theory-based equations of state. The effects of variations in composition, segment size ratios, and well-depth ratios on the compressibility factor are studied. The predictions of the Generalized Flory–Dimer theory are compared to compressibility factors obtained from discontinuous canonical molecular dynamics simulation. The Generalized Flory–Dimer theory accurately predicts the compressibility factors of...}, number={17}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Gulati, HS and Hall, CK}, year={1998}, month={May}, pages={7478–7492} }
 @article{driscoll_gulati_spontak_hall_1998, title={Mixtures of polymer tails and loops grafted to an impenetrable interface}, volume={39}, ISSN={["1873-2291"]}, DOI={10.1016/S0032-3861(97)10122-7}, abstractNote={Property modification of an inorganic surface can be readily achieved through the use of macromolecules chemically grafted to the surface at specific functional sites along the chain. While numerous efforts have addressed the properties of linear chains grafted at one end (tails), relatively few have extended such studies to include double-tethered chains (loops). In this work, we consider loop/tail mixtures in which both chain species possess an identical number of repeat units. Bond-fluctuation simulations have been performed to ascertain the effects of composition, chain length and surface density on the segmental density distribution and layer height of each constituent species and of the mixture. These results compare favourably with self-consistent field predictions for bidisperse mixtures of grafted tails differing in length by a factor of two.}, number={25}, journal={POLYMER}, author={Driscoll, DC and Gulati, HS and Spontak, RJ and Hall, CK}, year={1998}, month={Dec}, pages={6339–6346} }
 @inproceedings{gulati_jones_driscoll_spontak_hall_1997, title={Conformational and dynamic properties of polymer loops and their mixtures at an impenetrable interface}, volume={463}, DOI={10.1557/proc-463-109}, abstractNote={In this study we investigate the equilibrium conformational properties and dynamic relaxation behavior of polymer loops grafted at an interface using the discontinuous molecular dynamics simulation technique. Differences and similarities between the structural and dynamic properties of polymer loops and tails are identified. The conformational properties of mixtures of polymers loops and tails are also studied using the bond-fluctuation method. The effect of mixture composition on the conformational properties of the individual components in the mixture is discussed.}, booktitle={Statistical mechanics in physics and biology: Symposium held December 2-5, 1996, Boston, Massachusetts, U.S.A, 1997  (Materials Research Society symposia proceedings)}, author={Gulati, H. S. and Jones, R. L. and Driscoll, D. C. and Spontak, Richard and Hall, C. K.}, editor={D. Wirtz and Halsey, T. C.Editors}, year={1997}, pages={109–114} }
 @article{gulati_hall_1997, title={Fluids and fluid mixtures containing square-well diatomics: Equations of state and canonical molecular dynamics simulation}, volume={107}, ISSN={["0021-9606"]}, DOI={10.1063/1.474749}, abstractNote={We present new perturbation theory equations of state for square-well dimer fluids, square-well dimer mixtures, square-well dimer/monomer mixtures and square-well heteronuclear dumbbell fluids. Our first- and second-order perturbation terms are based on Barker and Henderson’s local compressibility approximation and Chang and Sandler’s perturbation theory, respectively. The perturbation approach requires knowledge of the radial distribution functions of the reference hard-dimer fluid and hard dimer/monomer mixture, which are obtained from molecular dynamics simulation. For mixtures we use one fluid mixing rules to approximate the average mixture structure and perturbation parameters. The predictions of the perturbation theory are compared to the compressibility factors obtained from discontinuous canonical molecular dynamics simulation, an adaptation of Anderson’s canonical ensemble molecular dynamics method to the case in which the potential is discontinuous.}, number={10}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Gulati, HS and Hall, CK}, year={1997}, month={Sep}, pages={3930–3946} }