Five most recent publications per topic area:
Energetic materials, Crystal Morphology, Growth, Dissolution, Phase Transformations
- “Vibrational Spectra of HNIW and its Isotopologues: A Combined Experimental and Computational Study,” M.A. Burton, B.A. Steele, J.C. Crowhurst, A. Racoveanu, I-Feng W. Kuo, W.L. Shaw, R.H. Gee, Prop. Explos. Pyro. 48 e202200349 (2023).
- “Towards replacing physical testing of granular materials with a Topology-based Model,” A. Venkat, A. Gyulassy, G. Kosiba, A. Maiti, H. Reinstein, R.H. Gee, P-T Bremer, V. Pascucci, EEE Transactions on Visualization and Computer Graphics, 28, 76-85 (2022).
- “Topological analysis of X-ray CT data for the recognition and trending of subtle changes in microstructure under material aging,” A. Maiti, A. Venkat, GD Kosiba, WL Shaw, JD Sain, RK Lindsey, CD Grant, PT Bremer, AG Byulassy, V. Pascucci, RH Gee, Computational Materials Sci., 182 109782 (2020).
- “Long-term Coarsening and Function-time Evolution of an Initiator Powder,” A. Maiti, TY Olson, TY Han, RH Gee, Prop. Explos. Pyro. 42 1352-1357 (2017).
- “In-situ Monitoring of Flow-Permeable Surface Area of High Explosive Powder using Small Sample Masses,” A. Maiti, TY Han, F. Zaka, R.H. Gee, Prop. Explos. Pyro. 40 419 (2015).
Polymers (atomistic & constitutive modeling)
- “Exploration of the transition temperatures and crystal structure of highly crystalline poly(1,3-cyclohexadiene): An experimental and computational investigation,” Bohdan Schatschneider, R.T. Mathers, R.H. Gee, N.M. Wonderling, Polymer 55 6085(2014).
- “Mullins effect in a filled elastomer under uniaxial tension,” A. Maiti, W. Small, R.H. Gee, T.H. Weisgraber, S.C. Chinn, T.S. Wilson, and R.S. Maxwell, Phys. Rev. E, 89 012602 (2014).
- “Radiation-induced mechanical property changes in filled rubber,” A Maiti, T.H. Weisgraber, R.H. Gee, W. Small, C.T. Alviso, S.C. Chinn, R.S. Maxwell, Physical Review E, 83 062801 (2011).
- “Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations,” K. Hur, C. Jeong, R. G. Winkler, N. Lacevic, R.H. Gee, D.Y. Yoon, Macromolecules, 44 2311-2315 (2011).
- “Controlled manipulation of elastomers with radiation: Insights from multiquantum nuclear-magnetic-resonance data and mechanical measurements,” A Maiti, T. Weisgraber, LN Dinh, RH Gee, T Wilson, S Chinn, RS Maxwell, Physics Review E, 83 031802 (2011).
Multiscale/ Mesoscale/ Hybrid QM/MM applications
- “First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers,” R.H. Gee, I-Feng W. Kuo, S. Chinn, Physical Chemistry Chemical Physics, 14 3316 (2012).
- “Determination of the Surface Effects on Sarin Degradation,” I-Feng W., Kuo, Christian D. Grant, Richard H. Gee, Sarah C. Chinn, A.H. Love, Journal of Physical Chemistry C, 116 9631-9635 (2012).
- “Irreversible volume growth in polymer-bonded powder systems: effects of crystalline anisotropy, particle size distribution, and binder strength,” A. Maiti, R.H. Gee, D. Hoffman and L.E. Fried, Journal of Applied Physics, 103 053504 (2008).
- “Mesoscale modeling of irreversible volume growth in powders of anisotropic crystals,” R.H. Gee, A. Maiti, and L.E. Fried, Applied Physics Letters, 90 (25) 254105 (2007).
- “A coarse-grained model for PETN crystals,” R.H. Gee, C. Wu and A. Maiti, Applied Physics Letters, 89, 021919 (2006).
Extreme chemistry, Fluid phase, binary mixture, etc.
- “Nonlinear strain and shock wave sources of THz and optical frequency radiation,” E.J. Reed, M.R. Armstrong, K. Kim, M. Soljacic´, R.H. Gee, J.H. Glownia, J.D. Joannopoulos, Materials Today, 10 (7-8) 44-50 (2007).
- “Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals,” E. J. Reed, M. Soljacic, R. H. Gee, J. D. Joannopoulos, Physical Reviews B, 75 174302 (2007).
- “Phase separation in H2O:N2 mixture – molecular dynamics simulations using atomistic force fields,” A. Maiti, S. Bastea, R.H. Gee, and L.E. Fried, Journal of Chemical Physics, 126 044510 (2007).
- “Prediction of coherent optical radiation from shock waves in polarizable crystals,” E. J. Reed, M. Soljacic, R. H. Gee, J. D. Joannopoulos, Proc. Conf. Shock Compression of Condensed Matter 2005 (New York, 2006).
- “Coherent optical photons from shock waves in crystals,” E.J. Reed, M. Soljacic´, R.H. Gee and J.D. Joannopoulos, Physical Review Letters, 96 013904 (2006).
Catalysis & surface reactions
- “Hydrogen catalysis and scavenging action of Pd-POSS nanoparticles,” A. Maiti, R.H. Gee, R.S. Maxwell, and A. Saab, Chemical Physical Letters, 440 244-248 (2007).
- “Mixed aromatic-alkyne system on Pd surface - a first-principles study,” A. Maiti, R.H. Gee, R.S. Maxwell and A. Saab, Journal of Physical Chemistry B 110 3499-3503 (2006).
- 4 Journal Covers, 1 Journal Inside-Cover
- 1 Nature, 1 Nature (Materials), 2 PRL, 1 JACS, 1 ACS Nano, 1 Materials Today
For a full list, see: orcid.org/0000-0001-6668-903X
Patents | ROI
- ROI #IL-13532: “A simplified and modernized apparatus to measure Flow-permeable surface area of porous powders using volume flow rate” (February 2020), under application for a US Patent (Application No.: 17/017,271).
- ROI #IL-12911: “A modifiedpermeametry tube to measure flow-permeable surface area of smallpowder samples” (2014).
- ROI #IL-125447: “A new ionic Polymer asan energetic material of immensepower,” (2012).
- “Ionic Liquids as Solvents for TATB, LLM-105 and Other Strongly Hydrogen-Bonded Materials,” S-110,093 (2008).
- ROI # IL-11741: “High Glass Transition Temperature Amorphous Fluorocarbon Polymer Binders for High Explosives,” (2005).