Publications in Peer-reviewed Journals (* Invited)

19.*     Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G.

           “Molecular Models and Simulations of Layered Materials”

           J. Mater. Chem. (in press).

18.      Pandey, R. B.; Heinz, H.; Feng, J.; Farmer, B. L; Slocik, J. M.; Drummy, L. R.; Naik, R. R.

           “Adsorption of peptides (A3, Flg, Pd2, Pd4) on gold and palladium surfaces by a coarse-

           grained Monte Carlo simulation”

           Phys. Chem. Chem. Phys. (in press).

17.      Hong, G.; Heinz, H.; Naik, R. R.; Farmer, B. L.; Pachter, R.
           ”Towards Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional            Theory Study”

           ACS Appl. Mat. Interf. (in press).

16.      Heinz, H.; Vaia, R. A.; Farmer, B. L.; Naik, R. R.
           “Accurate Simulation of Surfaces and Interfaces of FCC Metals Using 12-6 and 9-6 Lennard-           Jones Potentials”

           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, 224713:1–9. PDF

9.        Heinz, H.; Paul, W.; Binder, K.

           "Calculation of Local Pressure Tensors in Systems with Many-Body Interactions"

           Phys. Rev. E, 2005, 72, 066704:1–10. 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

Book Chapters

4.        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 progress).

           “Molecular Simulation and Thermodynamics of Polymer Blends and Melts”

3.        Heinz, H., In “Advances of Polymer Nanocomposite Technology”, Mittal, V., ed., Research            Signpost 2009 (in progress).

           “Understanding Clay Surface Modification and Organic-Inorganic Interfaces”

2.        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 progress).

           “Simulation of Nanocomposites”

1.        Heinz, H., In “Nanocomposites“, Beyer, G., ed., AMI 2008 (in press).

           "Synthesis, Structure, Characterization, and Properties of Organically Modified Layered

           Silicates"

Patents

1.        Heinz, H. “Methods and Systems for Accurate Simulation of Surfaces and Interfaces of FCC            Metals ” 2008, pending.

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.

Welcome to the Nanoscale Simulation Lab

Department of Polymer Engineering