Hank Ashbaugh

Hank Ashbaugh was born in Chicago, IL in 1968 and grew up in Charlotte, NC. After graduating from high school, he attended NC State University and graduated in 1992 with a BS in Chemical Engineering. He subsequently attended graduate school in Chemical Engineering at the University of Delaware, where he worked with Professors Michael Paulaitis and Eric Kaler on the computer modeling of surfactant solution interactions. After defending his PhD in 1998, Hank went on to post-doctoral assignments at Lund University in Sweden (working with Bjorn Lindman) and Princeton University (working with Robert Prud'homme). At those two positions he performed experimental studies of self-assembly in aqueous and non-aqueous environments with applications including the design of nanostructured gels and the enhanced recovery of oil from deep sea reservoirs. Hank subsequently joined Los Alamos National Laboratory in 2001 as a Director's Fellow in the Theoretical Division, focusing once again on modeling the fundamental interactions that drive self-assembly. In July of 2004, Hank joined the Department of Chemical Engineering at Tulane University as an Assistant Professor. His current research interests include the multiscale simulation and theory of self-assembly and hierarchical organization in complex fluids including surfactant solutions, polymer melts and solutions, and biopolymer gels and networks to advance self-assembly as a labile tool for building tailored nanostructured materials.

Research Interests

Multiscale simulation and theory of self-assembly and hierarchical organization in complex fluids including surfactant solutions, polymer melts and solutions, and biopolymer gels and networks to advance self-assembly for building tailored nanostructured materials.

Publications

B. Meng and H. S. Ashbaugh “Effect of hydrostatic pressure on gas solubilization in micelles,” Langmuir (in preparation).

H. S. Ashbaugh and L. R. Pratt, “Scaled particle theory description of cylindrical solute solvation in hard sphere and Lennard-Jones solvents,” J. Stat. Phys. (in preparation).

L. N. Surampudi and H. S. Ashbaugh, “Direct evaluation of polypeptide partial molar volumes in water using molecular dynamics simulations,” J. Chem. Eng. Data (in press). DOI: 10.1021/je5001999.

L. Liu, S. Parameswaran, S. M. Grayson, H. S. Ashbaugh, A. Sharma, S. W. Rick, “Moleuclar dynamics simulations of linear and cyclic amphiphilic polymers in aqueous and organic environments,” J. Phys. Chem. B. 2014, 118, 6491-6497. DOI: 10.1021/jp412184h.

S. M. Williams and H. S. Ashbaugh, “Nonpolar solute partial molar volume response to attractive interactions with water,” J. Chem. Phys. 2014, 140, 016101. DOI: 10.1063/1.4861671.

P. P. Wanjari, B. C. Gibb, and H. S. Ashbaugh, “Simulation optimization of non-polar guest recognition by deep-cavity cavitands,” J. Chem. Phys. 2013, 139, 234502. DOI: 10.1063/1.4844215

M. I. Chaudhari, S. Holleran, H. S. Ashbaugh, and L. R. Pratt, “Direct numerical test of the statistical mechanical theory of hydrophobic interactions,” Proc. Nat. Acad. Sci. USA 2013, 110, 20557-20562. DOI: 10.1073/pnas.1312458110

B. Meng and H. S. Ashbaugh, “Pressure reentrant assembly: Direct simulation of volumes of micellization,” Langmuir (letter), 2013, 29, 14743-14747. Article featured on journal cover. DOI: 10.1021/la402798f

H. S. Ashbaugh, “Solvent cavitation under solvophobic confinement,” J. Chem. Phys., 2013, 139, 064702. Selected as a 2013 Editor’s Choice Article in the Journal of Chemical Physics. DOI: 10.1063/1.4817661

J. M. Franklin, L. N. Surampudi, H. S. Ashbaugh, and D. C. Pozzo, “Numerical validation of IFT in the analysis of protein-surfactant complexes with SAXS and SANS,” Langmuir, 2012, 28, 12593-12600. DOI: 10.1021/la3028379

P. P. Wanjari, A. V. Sangwai, and H. S. Ashbaugh “Confinement induced conformational changes in n-alkanes sequestered within a carbon nanotube,” Phys. Chem. Chem. Phys., 2012, 14, 2702-2709. DOI: 10.1039/c2cp22940d

M. H. Priya, H. S. Ashbaugh, and M. E. Paulaitis “Co-solvent preferential molecular interaction in aqueous solutions,” J. Phys. Chem. B, 2011, 115, 13633-13642. DOI: 10.1021/jp2083067

H. S. Ashbaugh, L. Liu, and L. N. Surampudi “Optimization of linear and branched alkane interactions with water to simulate hydrophobic hydration,” J. Chem. Phys., 2011, 135, 054510. DOI: 10.1063/1.3623267

A. Jain and H. S. Ashbaugh “Helix stabilization of poly(ethylene glycol)-peptide conjugates,” Biomacromolecules, 2011, 12, 2729-2734. DOI: 10.1021/bm2005017

J. E. St. Dennis, Q. Meng, N. S. Pesika, G. L. McPherson, H. S. Ashbaugh, V. T. John, M. B. Dowling, S. R. Raghavan “Carbon microspheres as network nodes in novel biocompatible gel,” Soft Matter, 2011, 7, 4170-4173. DOI: 10.1039/c0sm01430c

H. S. Ashbaugh and T. M. Truskett “Putting the squeeze on cavities in liquids: Quantifying pressure effects on solvation using simulations and scaled-particle theory,” J. Chem. Phys., 2011, 134, 014507. Selected to appear in the Virtual Journal of Biological Physics Research, 2011, 21. DOI: 10.1063/1.3510522

H. S. Ashbaugh “Ehrenfest’s lottery – Time and entropy maximization,” Chem. Eng. Ed. 2010, 44, 229. DOI: N/A.

H. S. Ashbaugh, N. J. Collett, H. W. Hatch, and J. A. Staton “Assessing the thermodynamic signatures of hydrophobic hydration for several common water models,” J. Chem. Phys., 2010, 132, 124504. DOI: 10.1063/1.3366718

H. S. Ashbaugh, “Tuning the globular assembly of hydrophobic/hydrophilic heteropolymer sequences,” J. Phys. Chem. B (letter), 2009, 113, 14043-14046. DOI: 10.1021/jp907398r

H. S. Ashbaugh “Entropy crossover from molecular to macroscopic cavity hydration,” Chem. Phys. Lett., 2009, 477, 109-111. DOI: 10.1016/j.cplett.2009.06.081

H. S. Ashbaugh “Blowing bubbles in Lennard-Jonesium along the saturation curve,” J. Chem. Phys., 2009, 130, 204517. DOI: 10.1063/1.3143716

A. Jain and H. S. Ashbaugh “Digging a hole: Scaled-particle theory and cavity fluctuations in organic solvents,” J. Chem. Phys., 2008, 129, 174505. DOI: 10.1063/1.3003577

H. S. Ashbaugh and D. Asthagiri “Single ion hydration free energies from neutral pair properties: A consistent comparison between experiment and theory,” J. Chem. Phys., 2008, 129, 204501. DOI: 10.1063/1.3013865

H. S. Ashbaugh and H. W. Hatch, “Natively unfolded protein stability as a coil-to-globule transition in charge/hydropathy space,” J. Am. Chem. Soc., 2008, 130, 9536–9542. DOI:10.1021/ja802124e

A. Sangwai and H. S. Ashbaugh, “Aqueous partial molar volumes from simulation and individual group contributions,” Ind. Eng. Chem. Research, 2008, 47, 5169 –5174. Feschrift for John O’Connell. DOI:10.1021/ie071444

H. S. Ashbaugh and L. R. Pratt, “Contrasting non-aqueous against aqueous solvation on the basis of scaled-particle theory,” J. Phys. Chem. B, 2007, 111, 9330-9336. DOI: 10.1021/jp071969d

D. Asthagiri, H. S. Ashbaugh, A. Piryatinski, M. E. Paulaitis, and L. R. Pratt, “‘Non van der Waals’ treatment of the hydrophobic solubilities of CF4 and C(CH3)4,” J. Am. Chem. Soc., 2007, 129, 10133-10140. DOI:10.1021/ja071037n

J. Pang, L. Yang, B. F. McCaughey, H. Peng, H. S. Ashbaugh, C. J. Brinker, and Y. Lu “Thermochromatism and structural evolution of metastable polydiacetylenic crystals,” J. Phys. Chem. B, 2006, 110, 7221-7225. DOI: 10.1021/jp060309q

A. Paliwal, D. Asthagiri, H. S. Ashbaugh, L. R. Pratt, and M. E. Paulaitis “An analysis of molecular packing and chemical association in liquid water using quasi-chemical theory,” J. Chem. Phys., 2006, 124, 224502. DOI: 10.1063/1.2202350

V. T. John, H. S. Ashbaugh, B. Mitchell, J. Prindle “From survival to renewal – Katrina and its aftermath at Tulane’s Chemical and Biomolecular Engineering Department,” Chem. Eng. Ed., Spring 2006, 40, 80-87 and 98. DOI: N/A.

H. S. Ashbaugh and M. E. Paulaitis “Monomer hydrophobicity as a mechanism for the LCST behavior of poly(ethylene oxide) in water,” Ind. Eng. Chem. Research, 2006, 45, 5531-5537. Feschrift for Eduardo Glandt. DOI: 10.1021/ie051131h

H. Peng, J. Tang, L. Yang, J. Pang, H. S. Ashbaugh, C. J. Brinker, Z. Yang, and Y. Lu “Responsive periodic mesoporous polydiacetylene/silica nanocomposites,” J. Am. Chem. Soc. (communication), 2006, 128, 5304-5305. DOI: 10.1021/ja0575732‎

J. Pang, L. Yang, D. A. Loy, H. Peng, H. S. Ashbaugh, J. Mague, C. J. Brinker, and Y. Lu “Mesoscopically ordered organosilica and carbon-silica hybrids with uniform morphology by surfactant-assisted self-assembly of organo bis-silanetriols,” Chem. Comm., 2006, 1545-1547. DOI: 10.1039/B516985B

H. S. Ashbaugh and L. R. Pratt “Scaled particle theory and the length-scales of hydrophobicity,” Rev. Mod. Phys. (colloquium), 2006, 78, 159-178. Selected to appear in the Virtual Journal of Nanoscale Science and Technology, 2006, 13. Selected to appear in the Virtual Journal of Biological Physics Research, 2006, 11. Received the Leon Heller Postdoctoral Publication Prize in Theoretical Physics (honorable mention). DOI: 10.1103/RevModPhys.78.159

H. Peng, J. Tang, J. Pang, D. Chen, L. Yang, H. S. Ashbaugh, C. J. Brinker, Z. Yang, and Y. Lu “Polydiacetylene/silica nanocomposites with tunable mesostructure and thermochromatism from diacetylenic assembling molecules,” J. Am. Chem. Soc. (communication), 2005, 127, 12782-12783. DOI: 10.1021/ja053966p‎

S. Chatterjee, H. S. Ashbaugh, and P. G. Debenedetti “Effects of nonpolar solutes on the thermodynamics response functions of aqueous mixtures,” J. Chem. Phys., 2005, 123, 164503. DOI: 10.1063/1.2075127

H. S. Ashbaugh, L. R. Pratt, M. E. Paulaitis, J. Clohecy, and T. L. Beck, “Deblurred observation of the molecular structure of an oil-water interface,” J. Am. Chem. Soc. (communication), 2005, 127, 2808-2809. DOI: 10.1021/ja042600u

H. S. Ashbaugh, H. Patel, S. K. Kumar, and S. Garde, “Mesoscale modeling of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials,” J. Chem. Phys., 2005, 122, 104908. Selected to appear in the Virtual Journal of Biological Physics Research, 2005, 9. DOI: 10.1063/1.1861455

H. S. Ashbaugh, X. Guo, D. Schwahn, R. K. Prud’homme, D. Richter, and L. J. Fetters “Interaction of paraffin wax gels with ethylene/vinyl acetate copolymers,” Energy and Fuels 2005, 19, 138-144. DOI: 10.1021/ef049910i

H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti “Response to “Comment on ‘A simple molecular thermodynamic theory of hydrophobic hydration’ by H.S. Ashbaugh, T. M. Truskett, P. G. Debenedetti, J. Chem. Phys., 116, 2907 (2002),” J. Chem. Phys. 2003, 119, 10450-10451. DOI: 10.1063/1.1619938.

H. S. Ashbaugh, D. Asthagiri, L. R. Pratt, and S. B. Rempe “Molecular scale analysis of hydrophobic hydration of krypton in liquid water,” Biophys. Chem. 2003, 105, 323-338. DOI: 10.1016/S0301-4622(03)00084-X.

H. S. Ashbaugh and B. A. Pethica “Alkane adsorption at the water-vapor interface,” Langmuir 2003, 19, 7646-7651. DOI: 10.1021/la034559z.

L. R. Pratt and H. S. Ashbaugh “Self consistent molecular field theory for packing in classical liquids,” Phys. Rev. E 2003, 68, 021505-1-6. DOI: 10.1103/PhysRevE.68.021505.

D. Asthagiri, L. R. Pratt, and H. S. Ashbaugh “Absolute hydration free energies of ions, ion-water clusters, and quasi-chemical theory,” J. Chem. Phys. 2003, 119, 2702-2708. DOI: 10.1063/1.1587122.

H. S. Ashbaugh, A. Radelescu, R. K. Prud’homme, D. Schwaan, D. Richter, and L. J. Fetters “Interaction of paraffin wax gels with random crystalline/amorphous hydrocarbon copolymers,” Macromolecules 2002, 35, 7044-7053. DOI: 10.1021/ma0204047.

H. S. Ashbaugh, L. J. Fetters, D. H. Adamson, and R. K. Prud’homme “Flow improvement of waxy oils mediated by self-aggregating partially crystallizable diblock copolymers,” J. Rheology 2002, 46, 763-776. Selected to appear in the Virtual Journal of Nanoscale Science and Technology, 2002, 6. DOI: 10.1122/1.1485280.

H. S. Ashbaugh, K. H. –R. Boon, and R. K. Prud’homme “Gelation of ‘catanionic’ vesicles by hydrophobically modified polyelectrolytes,” Coll. Poly. Sci. 2002, 280, 783-788. DOI: 10.1007/s00396-002-0702-3.

H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti “A simple molecular thermodynamic theory of hydrophobic hydration,” J. Chem. Phys. 2002, 116, 2907-2921. DOI: 10.1063/1.1436479.

H. S. Ashbaugh, E. W. Kaler, and M. E. Paulaitis “Conformational equilibria of polar and charged flexible polymer chains in water,” Polymer, 2002, 43, 559-565. DOI: 10.1016/S1089-3156(01)00010-1.

H. S. Ashbaugh and M. E. Paulaitis “Effect of solute size and solute-water attractive interactions on hydration water structure around hydrophobic solutes,” J. Am. Chem. Soc., 2001, 123, 10721-10728. DOI: 10.1021/ja016324k.

S. Garde and H. S. Ashbaugh “Temperature dependence of hydrophobic hydration and entropy convergence in an isotropic model of water,” J. Chem. Phys. 2001, 115, 977-982. DOI: 10.1063/1.1379576.

H. S. Ashbaugh and B. Lindman “Swelling and structural changes of anionic hydrogel-cationic surfactant complexes induced by nonionic surfactant addition,” Macromolecules, 2001, 34, 1522-1525. DOI: 10.1021/ma001545g.

H. S. Ashbaugh “Convergence of molecular and macroscopic continuum descriptions of ion hydration,” J. Phys. Chem. B (letter), 2000, 104, 7235-7238. DOI: 10.1021/jp0015067.

H. S. Ashbaugh, L. Piculell, and B. Lindman “Interactions of cationic/nonionic surfactant mixtures with an anionic hydrogel: Absorption equilibrium and thermodynamic modeling,” Langmuir, 2000, 16, 2529-2538. DOI: 10.1021/la9910778

H. S. Ashbaugh, E. W. Kaler, and M. E. Paulaitis “A ‘universal’ surface area correlation for molecular hydrophobic phenomena,” J. Am. Chem. Soc. (communication), 1999, 121, 9243-9244. DOI: 10.1021/ja992119h.

H. S. Ashbaugh “Influence of potential truncation on anisotropic systems,” Mol. Phys., 1999, 97, 433-437. DOI: 10.1080/002689799163811.

H. S. Ashbaugh, S. Garde, G. Hummer, E. W. Kaler, and M. E. Paulaitis “Conformational equilibria of alkanes in aqueous solution: Relationship to water structure near hydrophobic solutes,” Biophys. J., 1999, 77, 645-654. DOI: N/A.

H. S. Ashbaugh, M. E. Paulaitis, and E. W. Kaler “Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes,” Biophys. J., 1998, 75, 755-768. DOI: N/A.

H. S. Ashbaugh and M. E. Paulaitis “A molecular/continuum thermodynamic model of hydration,” J. Phys. Chem. B (letter), 1998, 102, 5029-5032. DOI: 10.1021/jp9814505.

S. Sakane, H. S. Ashbaugh, and R. H. Wood “Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion-pairs at infinite dilution,” J. Phys. Chem. B, 1998, 102, 5673-5682. DOI: 10.1021/jp9808227.

H. S. Ashbaugh, S. Sakane, and R. H. Wood “Reply to comment on ‘Electrostatic potentials and free energies of solvation of polar and charged molecules’,” J. Phys. Chem. B, 1998, 102, 3844-3845. DOI: 10.1021/jp9804852.

H. S. Ashbaugh and R. H. Wood “Effects of long-range electrostatic potential truncation on the free energy of ionic hydration,” J. Chem. Phys., 1997, 106, 8135-8139. DOI: 10.1063/1.473800.

M. E. Paulaitis, S. Garde, and H. S. Ashbaugh “The hydrophobic effect,” Curr. Opin. Coll. Surf. Sci., 1996, 1, 376-383. DOI: N/A.

H. S. Ashbaugh and M. E. Paulaitis “Entropy of hydrophobic hydration: Extension to hydrophobic chains,” J. Phys. Chem., 1996, 100, 1900-1913. DOI: 10.1021/jp952387b.

M. E. Paulaitis, H. S. Ashbaugh, and S. Garde “The entropy of hydration of simple hydrophobic solutes,” Biophys. Chem., 1994, 51, 349-57. Special issue on the thermodynamics of hydration. DOI: 10.1016/0301-4622(94)00055-7. DOI: 10.1016/0301-4622(94)0005-7.