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Dr. Hendrik Heinz

Assistant Professor

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Publications in Peer-reviewed Journals (* Invited) [as of Sept 16, 2009]

27.	"Atomistic Simulation of Poly(ethylene oxide) in Aqueous Solution: Challenges and Suggestions for Models" Heinz, H.; Schober, I.; Flatt, R. J. (in preparation)
26.	"Adsorption of Amino Acids and Surfactants on Au {111} Surfaces in Aqueous Solution" Feng, J.; Naik, R. R.; Farmer, B. L.; Heinz, H. (in preparation)
25.	"Polarization at Metal-Biomolecular Interfaces" Jha, K. C.; Naik, R. R.; Farmer, B. L.; Heinz, H. (in preparation)
24.	"Cleavage Energy of Alkylammonium-Modified Montmorillonite and the Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length" Fu, Y. T.; Heinz, H. (submitted)
23.*	"Structure and Cleavage Energy of Surfactant-Modified Clay Minerals: Influence of CEC, Head Group, and Chain Length" Fu, Y. T.; Heinz, H. Phil. Mag. 2010 (submitted)
22.	"Nanoscale Tensile, Shear, and Failure Properties of Layered Silicates as a Function of Cation Density and Stress" Zartman, G. D.; Heinz, H. (submitted)
21.	"Computational Screening of Biomolecular Adsorption and Self-Assembly on Nanoscale Surfaces" Heinz, H. J. Comp. Chem. 2009 (accepted).
20.	"Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd-Au Bimetal Surfaces in Aqueous Solution" Heinz, H.; Farmer, B. L.; Pandey, R. B.; Slocik, J. M.; Patnaik, S. S.; Pachter, R.; Naik, R. R. J. Am. Chem. Soc. 2009, 131, 9704-9714. PDF
19.	"Molecular Models and Simulations of Layered Materials" Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G. J. Mater. Chem. 2009, 19, 2470-2481. Journal Cover. PDF
18.*	"Adsorption of peptides (A3, Flg, Pd2, Pd4) on gold and palladium surfaces by a coarse-grained Monte Carlo simulation" Pandey, R. B.; Heinz, H.; Feng, J.; Farmer, B. L; Slocik, J. M.; Drummy, L. R.; Naik, R. R. Phys. Chem. Chem. Phys. 2009, 11, 1989-2001. Inv. Paper. PDF
17.	"Towards Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional Theory Study" Hong, G.; Heinz, H.; Naik, R. R.; Farmer, B. L.; Pachter, R. ACS Appl. Mat. Interf. 2009, 1, 388-392. PDF
16.	"Accurate Simulation of Surfaces and Interfaces of FCC Metals Using 12-6 and 9-6 Lennard-Jones Potentials" Heinz, H.; Vaia, R. A.; Farmer, B. L.; Naik, R. R. J. Phys. Chem. C 2008, 112, 17281­­-17290. PDF
15.	Heinz, H.; Vaia, R. A.; Koerner, H.; Farmer, B. L. "Photoisomerization of Azobenzene Grafted to Montmorillonite: Simulation and Experimental Challenges" Chem. Mater. 2008, 20, 6444-6456. PDF
14.	Heinz, H.; Vaia, R. A.; Farmer, B. L. "Relation between Packing Density and Thermal Transitions of Alkyl Chains on Layered Silicate and Metal Surfaces" Langmuir 2008, 24, 3727-3733. PDF
13.*	Heinz, H. "Calculation of Local and Average Pressure Tensors in Molecular Simulation" Molecular Simulation 2007, 33, 747-758. PDF (Special issue: Recent Developments in Molecular Simulation)
12.	Heinz, H.; Vaia, R. A.; Krishnamoorti, R.; Farmer, B. L. "Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Chain Length, Headgroup Structure, and Cation Exchange Capacity" Chem. Mater. 2007, 19, 59-68. PDF
11.	Jacobs, J. D.; Koerner, H.; Heinz, H.; Farmer, B. L.; Mirau, P. A.; Garrett, P. H.; Vaia, R. A. "Dynamics of Alkyl Ammonium Intercalants within Organically Modified Montmorillonite: Dielectric Relaxation and Ionic Conductivity" J. Phys. Chem. B 2006, 110, 20143-20157. PDF
10.	Heinz, H.; Vaia, R. A.; Farmer, B. L. "Interaction Energy and Surface Reconstruction between Sheets of Layered Silicates" J. Chem. Phys., 2006, 124, 224713. PDF
9.	Heinz, H.; Paul, W.; Binder, K. "Calculation of Local Pressure Tensors in Systems with Many-Body Interactions" Phys. Rev. E, 2005, 72, 066704. PDF
8.	Heinz, H.; Koerner, H.; Vaia, R. A.; Anderson, K. L.; Farmer, B. L. "Force Field for Phyllosilicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite" Chem. Mater. 2005, 17, 5658–5669. PDF
7.	Pandey, R. B.; Anderson, K. L.; Heinz, H.; Farmer, B. L. "Conformation and Dynamics of a Self-Avoiding Sheet: Bond-Fluctuation Computer Simulation" J. Polym. Sci. B 2005, 43, 1041–1046. PDF
6.	Heinz, H.; Paul, W.; Suter, U. W.; Binder, K. "Analysis of the Phase Transitions in Alkyl-Mica by Density and Pressure Profiles" J. Chem. Phys. 2004, 120, 3847–3854. PDF
5.	Heinz, H.; Suter, U. W. "Surface Structure of Organoclays" Angew. Chem. Int. Ed. 2004, 43, 2239–2243. PDF
4.	Heinz, H.; Suter, U. W. "Atomic Charges for Classical Simulations of Polar Systems" J. Phys. Chem. B 2004, 108, 18341–18352. PDF
3.	Heinz, H.; Castelijns, H. J.; Suter, U. W. "Structure and Phase Transitions of Alkyl Chains on Mica" J. Am. Chem. Soc. 2003, 125, 9500–9510. PDF
2.	Heinz, H.; Suter, U. W.; Leontidis, E. "Simple and Accurate Computations of Solvatochromic Shifts in pi ->pi* Transitions of Aromatic Chromophores" J. Am. Chem. Soc. 2001, 123, 11229–11236. PDF
1.	Leontidis, E.; Heinz, H.; Palewska, K.; Wallenborn, E.-U.; Suter, U. W. "Normal and defective perylene substitution sites in alkane crystals" J. Chem. Phys. 2001, 114, 3224–3235. PDF

Contribution to Books

6.	"Alkylammonium Chains on Layered Silicate Surfaces" Heinz, H. In "Rubber-Clay Nanocomposites: Science, Technology and Applications"; Galimberti, M., ed.; Wiley and Sons 2010 (in progress).
5.	"Modification of inorganic fillers and interfacial properties in polyolefin nanocomposites: Theory versus Experiment" Feng, J.; Heinz, H. In "Advances in Polyolefin Nanocomposites"; Mittal, V., ed.; CRC Press 2010 (in progress).
4.	"Molecular Simulation and Thermodynamics of Polymer Blends and Melts" Virnau, P.; Binder, K.; Heinz, H.; Kreer, T.; Müller, M., In "Encyclopedia of Polymer Blends", Isayev, A. I., ed., Volume 1 "Fundamentals", Wiley-VCH 2009 (in press).
3.	"Understanding Clay Surface Modification and Organic-Inorganic Interfaces" Heinz, H. In "Advances of Polymer Nanocomposite Technology", Mittal, V., ed., Nova Science 2009 (in press).
2.	"Simulation of Nanocomposites" Patnaik, S. S; Heinz, H.; Pandey, R. B.; Farmer, B. L. In "Modeling and Simulation of Polymers"; Leonov, A. I., Gujrati, P. D, eds.; Wiley-VCH 2009 (in press).
1.	"Synthesis, Structure, Characterization, and Properties of Organically Modified Layered Silicates" Heinz, H. In "Nanocomposites"; Beyer, G., ed.; AMI: Bristol, 2009. ISBN 9781906479046.

Patents

2.	Heinz, H. "Methods and Systems for the Accurate Atomistic Simulation of Poly(ethylene oxide) in Aqueous Solution" Preliminary Patent Application (2009).
1.	Heinz, H. "Methods and Systems for Accurate Simulation of Surfaces and Interfaces of FCC Metals" PCT Int. Appl. (2009), WO 2009036182 A2 20090319.

Conference Proceedings

6.	Heinz, H.; Drummy, L. R.; Vaia, R. A.; Naik, R. R.; Farmer, B. L. "Peptide Binding to Sheet Silicate and Metal Nanoparticles: Insight from Atomistic Simulation" Proc. ACS Div. Polym. Mater. Sci. Eng. 2008, 98, 292-295.
5.	Heinz, H.; Drummy, L. R.; Vaia, R. A.; Naik, R. R.; Farmer, B. L. "Modeling Peptides for Binding to Inorganic Surfaces and Thermal Transitions of Alkyl Chains on Flat Surfaces" ACS Symp. Ser. 2008.
4.	Heinz, H.; Jha, K. C.; Farmer, B. L.; Naik, R. R. "Peptide Binding to Sheet Silicate and Metal Nanonoparticles - Insight from Atomistic Simulation" Proc. SAMPE Fall Technical Conference 2007.
3.	Heinz, H.; Vaia, R. A.; Farmer, B. L. "Free Energy of Exfoliation Between Layered Silicate Sheets" Proc. ACS Div. Polym. Mater. Sci. Eng. 2005, 93, 921-922.
2.	Heinz, H.; Anderson, K. L.; Koerner, H.; Vaia, R. A.; Farmer, B. L. "Towards Quantitative Modeling of Surface Properties in Inorganic-Organic Hybrid Materials" Proc. ACS Div. Polym. Mater. Sci. Eng. 2005, 93, 917-918.
1.	Heinz, H.; Vaia, R. A.; Farmer, B. L. "Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Chain Length, Head Group Structure, and Cation Exchange Capacity" Proc. ACS Div. Polym. Chem. 2005, 46, 82-83.

Undisclosed Proprietary Work

1.	Heinz, H. (for Sika AG, Zürich), 2004 "Modeling of organic oligomers on mineral surfaces"

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