Dr. Jozef Bicerano

Polymer and Composite Expert

Dr Jozef Bicerano

PAGE CONTENTS

CAREER HISTORY

Dr. Bicerano is the founder and President of Bicerano & Associates Consulting, Inc., in Midland, Michigan, which provides polymer and composite consulting services. He worked in the Corporate R&D (CR&D) organization of The Dow Chemical Company, in Midland, Michigan, from 1986 to 2004, with increasing responsibilities and advancement up the technical career ladder culminating in the senior technical leadership rank of Scientist (job title changed to "Fellow" in the current system of Dow Chemical after its acquisition of Rohm & Haas). His work was also recognized within Dow Chemical with many internal awards, including a Special Achievement Award and five Special Recognition Awards. During his years at Dow Chemical, Dr. Bicerano was involved both in hands-on research and in technical leadership, focused on polymers and composite materials. Previously, he was a Senior Research Scientist at Energy Conversion Devices, Inc., Troy, Michigan, from 1982 to 1986, where he worked on amorphous inorganic materials for photovoltaic, electrical and optical switching, and hydrogen storage applications.

Prior to joining industry, Dr. Bicerano was a postdoctoral research associate in Chemistry at the University of California at Berkeley from 1981 to 1982, and a reserve officer on active duty in the Turkish Air Force from 1979 to 1981. He received a Ph.D. in Physics (with emphasis on Chemical Physics) from Harvard University, Cambridge, Massachusetts, in 1979; and B.A. and M.S. degrees in Chemistry (combined honors program) from Northwestern University, Evanston, Illinois, in 1974.

Dr. Bicerano is best known for his book Prediction of Polymer Properties and for the commercial SYNTHIA software program that implements the new predictive techniques described in this book. He is a Fellow (elected in 1996) of the American Physical Society, and a member of the American Chemical Society and the Society of Plastics Engineers. He has served as a member of a standards-developing body, the ASME PCC-2 Subcommittee (American Society of Mechanical Engineers, Post Construction Committee, subgroup on non-metallic repairs of pressure equipment and piping). He has also served as a member on the Editorial Board of three scientific journals (Journal of Macromolecular Science - Polymer Reviews, Computational and Theoretical Polymer Science, and Soft Materials).

Please click on FracBlack HTTM and Syntho-Glass XTTM for examples of major new products that Dr. Bicerano has helped two of our clients develop in his work for them as a polymer and composite consultant.

Dr. Bicerano also actively helps our clients build their intellectual property portfolios. His work has led to the filing of dozens of patent applications for four different clients, listing Dr. Bicerano either as a coinventor or as the sole inventor with the commercial rights assigned to the client, resulting thus far in 23 issued U.S. patents in six distinct patent families for two clients.

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EXPERTISE

Special strength and international reputation in the understanding and prediction of formulation-structure-processing-morphology-property-performance relationships in polymers (thermoplastics, thermosets, and rubbers/elastomers); and in their blends, foams, films, coatings, and composites; and of the practical product and process implications of these complex relationships. This expertise is based on a deep understanding of the fundamental physics of materials so that it is not limited to specific classes of polymers but instead capable of addressing problems over the full range of industrial polymers. Some of the major applications of this expertise in current consulting practice involve working with clients to help them develop new or improved products as well as manufacturing processes, and to help meet their material testing and characterization needs cost-effectively by ensuring that the most appropriate tests are performed and the maximum amount of valuable information is extracted from the results.

Expertise in composites encompasses both conventional composites and nanocomposites (composites designed for use in applications requiring extreme or unique performance characteristics; by tailoring the composition, morphology and properties at the nanometer length scale). It includes expertise in the prediction of properties, in troubleshooting (helping to answer questions such as "why does this composite not perform as expected?"), and in the conception of approaches to improve properties and performance characteristics.

Expertise in environmentally sustainable polymer and composite product development, use, and disposal. It includes expertise in the use of biobased feedstocks as alternatives to fossil fuel based feedstocks, the mechanical and chemical recycling of post-consumer products and scraps from product manufacturing to provide alternatives to virgin feedstocks, the conversion of plastic and rubber wastes into fuels (oils and gases), and the development of biodegradable polymers. Please send an email message to This email address is being protected from spambots. You need JavaScript enabled to view it. with "Environmentally Sustainable Polymer Development Through Feedstock Selection" on the subject line to obtain a copy of a presentation by Dr. Bicerano covering some of these topics.

Expertise in materials modeling and simulation was developed through more than two decades of both hands-on work and technical leadership (in multidisciplinary industrial research and development environments) in the development, implementation, and application of a broad range of polymer and composite modeling and simulation techniques. Please send an email message to This email address is being protected from spambots. You need JavaScript enabled to view it. with "Polymer Modeling in Industry" on the subject line to obtain a copy of a presentation by Dr. Bicerano (containing many examples) on this subject.

Expertise in technology assessment involves the identification of what is really important in vast amounts of information, the development of sound strategic and tactical recommendations, and the presentation of the findings both in writing and orally in a thorough, effective and timely manner. Examples of past work of this type include studies on the science and technology of compatibilization and impact modification of polymeric systems (polymers, blends, composites and laminates), carbon nanotubes, nanocomposites, dendrimers, biopolymers (polyhydroxyalkanoates), oleochemicals, textiles, plastics recycling technologies, and smart materials.

Expertise in technical project management manifested by many leadership experiences at Dow Chemical; such as serving on the CR&D nanocomposite science and technology exploration steering team, leading the carbon nanotube opportunity assessment team, initiating and coordinating many multidisciplinary and multidepartmental projects, recruiting eight new employees, informally mentoring many and formally supervising several employees, initiating and/or monitoring external research projects at universities and national laboratories, initiating and/or monitoring consulting arrangements with university professors, and serving for three years as liaison to main supplier of commercial-quality materials modeling software. Helping clients in initiating and/or monitoring external research projects at universities and national laboratories is a major component of consulting practice.

Expertise in technical writing and editing manifested by authorship of a book on polymer properties, editing of a conference proceedings volume on amorphous materials and another book on the computational modeling of polymers, service on the Editorial Board of three scientific journals on polymeric materials, and service as an Editorial Advisor in materials science and engineering to a major technical publisher (Marcel Dekker, Inc.) for more than a decade. Technical writing at Dow Chemical included many successful proposals for the funding of work at CR&D by various product departments.

Expertise in software development manifested in development of commercial software for polymer modeling (released in 1993, continues to be sold as the BIOVIA Materials Studio Synthia software module for quantitative structure-property relationships). Also led development of various additional software for polymer and composite modeling used internally at Dow Chemical and by some clients.

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PUBLICATIONS

Authored Book

J. Bicerano, Prediction of Polymer Properties, revised and expanded third edition, Marcel Dekker, New York, 2002.

Edited Books

1.
D. Adler and J. Bicerano, Proceedings of the International Conference on the Theory of the Structures of Non-Crystalline Solids, special volume of J. Non-Crystalline Solids, 75, North-Holland Physics Publishing, Amsterdam, 1985.
2.
J. Bicerano, Computational Modeling of Polymers, Marcel Dekker, New York, 1992.

Scientific Papers

The articles listed below cover thermoplastics [polycarbonates, bisphenol-A polyesters, PET, polyethylenes, polypropylene, polyvinyls, polyvinylidenes, polyacrylates, poly(alkyl acrylates), polyacrylamides, ABS, polyureas, polyurethanes], thermosets (polyureas, polyurethanes, epoxies), elastomers (thermoplastic and crosslinked, amorphous and semicrystalline, polyurethane and polyolefin), rigid rodlike (liquid crystalline) polymers, biopolymers (cellulosics), and fillers (both conventional and nanoscale). The physical forms of the materials include amorphous and semicrystalline polymers, solid and molten polymers, unmodified polymers, polymers used as matrix materials in composites, blends, composites, foams, gels, coatings, thin films, thick specimens, suspensions, and solutions. These polymers are used in a vast range of applications; including structural, optical, electrical, electronic, automotive (ranging from body panels to tires), aerospace, adhesion, anticorrosion, construction, cushioning, textile, environmental, gas or liquid barrier, selective membrane, and pharmaceutical (controlled release). Some of the publications address the use of the polymers in certain applications and markets in the context of the underlying science and technology. Because of the restrictions of working in industry, these publications only reflect a small portion of Dr. Bicerano's work. He has also worked on many additional types of polymers, composites, applications, and technical problems. For example, his unpublished work includes additional types of biomaterials [polyhdroxyalkanoates, oleochemicals, and poly(lactic acid)]. His work at Dow Chemical resulted in more than 170 internal reports in 18 years.

1.
J. Bicerano and A. A. Frost, "FSGO Calculations of Octahydrotriborate Anion and Tetraborane", Theoretica Chimica Acta, 35, 81-87, 1974.
2.
J. Bicerano, D. S. Marynick and W. N. Lipscomb, "Basis Set and Electron Correlation Effects on the Total Electron Density in H2O, H2S, and BH", J. Am. Chem. Soc., 100, 732-739, 1978.
3.
J. Bicerano, D. S. Marynick and W. N. Lipscomb, "Large Closo Boron Hydrides", Inorganic Chemistry, 17, 2041, 1978.
4.
J. Bicerano, D. S. Marynick and W. N. Lipscomb, "Molecular Orbital Studies on Large Closo Boron Hydrides", Inorganic Chemistry, 17, 3443-3453, 1978.
5.
J. Bicerano and W. N. Lipscomb, "Molecular Orbital Studies of Nido-Beryllaboranes, B5H10BeX, Where X is BH4, B5H10, CH3, or C5H5", Inorganic Chemistry, 18, 1565-1571, 1979.
6.
K. R. Sundberg, J. Bicerano and W. N. Lipscomb, "Variationally Deorthogonalized Localized Molecular Orbitals", J. Chem. Phys., 71, 1515-1524, 1979).
7.
D. A. Kleier, J. Bicerano and W. N. Lipscomb, "Stereochemical Rigidity and Isomerization in B4H4 and B4F4. A Theoretical Study", Inorganic Chemistry, 19, 216-218, 1980.
8.
J. Bicerano and W. N. Lipscomb, "Molecular Orbital Studies of Azaboranes Which Have Nitrogen in a Framework Position", Inorganic Chemistry, 19, 1825-1827, 1980.
9.
J. Bicerano, H. F. Schaefer III and W. H. Miller, "Structure and Tunneling Dynamics of Malonaldehyde. A Theoretical Study", J. Am. Chem. Soc., 105, 2550-2553, 1983.
10.
M. E. Colvin, R. S. Grev, H. F. Schaefer III and J. Bicerano, "1A1, 3B1, and 1B1 Electronic States of Silylenes. Structures and Vibrational Frequencies of SiH2, SiHF, and SiF2", Chemical Physics Letters, 99, 399-405, 1983.
11.
J. Bicerano and S. R. Ovshinsky, "Chemical Bond Approach to the Structures of Chalcogenide Glasses with Reversible Switching Properties", J. Non-Crystalline Solids, 74, 75-84, 1985.
12.
J. Bicerano and S. R. Ovshinsky, "Chemical Bond Approach to Glass Structure", J. Non-Crystalline Solids, 75, 169-175, 1985.
13.
M. E. Colvin, H. F. Schaefer III and J. Bicerano, "SiLiF: The Competition Between Electronic Effects Favoring Singlet and Triplet Ground States. A Case Study", J. Chem. Phys., 83, 4581-4584, 1985.
14.
E. W. Ignacio, H. B. Schlegel and J. Bicerano, "Ab Initio Calculations on (SiH3)2F+: Stability in the Gas Phase and Model for Bridging Fluorine Atom in Ion-Implanted Amorphous Silicon", Chemical Physics Letters, 127, 367-373, 1986.
15.
J. Bicerano and S. R. Ovshinsky, "Chemical Bonding and the Nature of Glass Structure", Applied Quantum Chemistry, edited by V. H. Smith, Jr., H. F. Schaefer III and K. Morokuma, D. Reidel Publishing Company, Holland, 1986, pp. 325-345.
16.
M. E. Colvin, J. Kobayashi, J. Bicerano and H. F. Schaefer III, "The Infrared Spectrum of Silaethylene", J. Chem. Phys., 85, 4563-4566, 1986.
17.
J. Bicerano, J. E. Keem and H. B. Schlegel, "Theoretical Studies of Hydrogen Storage in Binary Ti-Ni, Ti-Cu and Ti-Fe Alloys", Theoretica Chimica Acta, 70, 265-296, 1986.
18.
J. Bicerano and D. Adler, "Theory of the Structures of Non-Crystalline Solids", Pure and Applied Chemistry, 59, 101-144, 1987.
19.
J. Bicerano, "119Sn Electric Field Gradients in Model Clusters of Chalcogenide Glasses", Theoretica Chimica Acta, 71, 385-400, 1987.
20.
J. Bicerano and H. A. Clark, "Intrachain Rotations in Poly(ester carbonates). 1. Quantum Mechanical Calculations on the Model Molecules 2,2-Diphenylpropane, Diphenyl Carbonate, and Phenyl Benzoate", Macromolecules, 21, 585-597, 1988.
21.
J. Bicerano and H. A. Clark, "Intrachain Rotations in Poly(ester carbonates). 2. Quantum Mechanical Calculations on Large Model Molecules Fully Representing Each Type of Phenyl Ring Environment", Macromolecules, 21, 597-603, 1988.
22.
J. Bicerano, "Force Field Calculations on Model Molecules Simulating Isolated Chain Segments of Poly(vinylidene halide) and Vinylidene Halide/Vinyl Halide Copolymers", Macromolecules, 22, 1408-1413, 1989.
23.
J. Bicerano, "Semiempirical Calculations Simulating Interacting Pairs of Chain Segments of Poly(vinylidene halide) and Vinylidene Halide/Vinyl Halide Copolymers", Macromolecules, 22, 1413-1418, 1989.
24.
J. Bicerano, A. F. Burmester, P. T. DeLassus and R. A. Wessling, "Utilization of a Synergistic Combination of Techniques, to Study the Transport of Penetrant Molecules Through Copolymers of Vinylidene Chloride and Vinyl Chloride", ACS Polymer Preprints, 30 (No. 1), 11-12, 1989.
25.
J. Bicerano, A. F. Burmester, P. T. DeLassus and R. A. Wessling, "The Transport of Penetrant Molecules Through Copolymers of Vinylidene Chloride and Vinyl Chloride", ACS Polymer Preprints, 30 (No. 2), 25-26, 1989.
26.
J. Bicerano, A. F. Burmester, P. T. DeLassus and R. A. Wessling, "Transport of Penetrant Molecules Through Copolymers of Vinylidene Chloride and Vinyl Chloride Barrier Polymers and Barrier Structures", edited by W. J. Koros, ACS Symposium Series: 423, 126-158 (Chapter 6), 1990.
27.
J. Bicerano, "A Model for Dynamic Relaxations in Amorphous Polymers. 1. Conceptual Framework, Formal Implementation of Simplest Version, and Application to Poly(ester carbonates)", J. Polym. Sci., Polym. Phys. Ed., 29, 1329-1343, 1991.
28.
J. Bicerano, "A Model for Dynamic Relaxations in Amorphous Polymers. 2. Extensions and Generalizations of Formalism and Applications to Poly(alkyl acrylates)", J. Polym. Sci., Polym. Phys. Ed., 29, 1345-1359, 1991.
29.
J. Bicerano, "Utilization of a Synergistic Combination of Computational Techniques, to Study the Transport of Penetrant Molecules Through Plastics", Computational Modeling of Polymers, edited by J. Bicerano, Marcel Dekker,: New York, 1992, Chapter 7.
30.
J. Bicerano and H. A. Clark, "Dynamic Relaxations in Poly(ester carbonates)", Computational Modeling of Polymers, edited by J. Bicerano, Marcel Dekker, New York, 1992, Chapter 11.
31.
J. Bicerano, "Statistical-Thermodynamic Modeling of the Transport of Penetrants Through Polymers: Sorption of Carbon Dioxide", Computational Polymer Science, 2, 177-201, 1992.
32.
J. Bicerano, "A Method to Predict the Properties of Polymers", ANTEC '93 Preprints, Society of Plastics Engineers, 292-295, 1993.
33.
K. Nichols, J. Solc, M. Barger, D. Pawlowski and J. Bicerano, "The Effect of Lamellar Injection Molding on Properties of PC/ABS Composites", ANTEC '94 Preprints, Society of Plastics Engineers, 1433-1437, 1994.
34.
J. Bicerano, A. R. K. Ralston and D. J. Moll, "Modeling of the Transport of Carbon Dioxide Through Polymers", ANTEC '94 Preprints, Society of Plastics Engineers, 2105-2109, 1994.
35.
J. Bicerano, "Predicting Key Polymer Properties to Reduce Erosion in Irrigated Soil", Soil Science, 158, 255-266, 1994.
36.
R. F. Harris, J. E. Kinney, M. R. Savina, J. Bicerano and V. L. St. Jeor, "Control of Morphology in Urea Terminated Poly(1,6-Hexamethyleneurea) Particles", ACS Polymer Preprints, 36 (No. 1), 383-384, 1995.
37.
J. Bicerano and J. L. Brewbaker, "Micromechanical Design of Elastomers", ANTEC '95 Preprints, Society of Plastics Engineers, 2542-2546, 1995.
38.
J. Bicerano and J. L. Brewbaker, "Reinforcement of Polyurethane Elastomers with Microfibres Having Varying Aspect Ratios", J. Chem. Soc., Faraday Transactions, 91, 2507-2513, 1995.
39.
R. F. Harris, J. E. Kinney, M. R. Savina, V. L. St. Jeor, J. Bicerano, V. R. Durvasula and L. N. Moreno, "Synthesis and Characterization of Urea-Based Polyureas: 1. Urea-Terminated Poly(1,6-Hexamethyleneurea) Polyol Dispersions", Polymer, 36, 4275-4285, 1995.
40.
R. F. Harris, J. E. Kinney, M. R. Savina, V. L. St. Jeor, J. Bicerano and B. G. Landes, "Synthesis and Characterization of Urea-Based Polyureas: 2. Morphology Control in Urea-Terminated Poly(1,6-Hexamethyleneurea) Particles", Polymer, 36, 4683-4693, 1995.
41.
J. Bicerano and J. T. Seitz, "Molecular Origins of Toughness in Polymers", Polymer Toughening, edited by C. B. Arends, Marcel Dekker, New York, 1996, Chapter 1.
42.
J. Bicerano, "Prediction of the Properties of Polymers from Their Structures", J. Macromol. Sci. - Reviews, C36, 161-196, 1996.
43.
J. Bicerano, "Semicrystalline Polymer Modeling: A Case Study", ANTEC '96 Preprints, Society of Plastics Engineers, 2158-2162, 1996.
44.
A. R. K. Ralston, D. D. Denton, J. Bicerano and D. J. Moll, "Atomistic Modeling of the Interaction of CO2 with Bisphenol-A Polycarbonate", Computational and Theoretical Polymer Science, 6, 15-27, 1996.
45.
J. Bicerano, R. L. Sammler, C. J. Carriere and J. T. Seitz, "Correlation Between Glass Transition Temperature and Chain Structure for Randomly-Crosslinked High Polymers", J. Polym. Sci., Polym. Phys. Ed., 34, 2247-2259, 1996.
46.
J. Bicerano and D. J. Moll, "Atomistic Simulation of the Enthalpy of Solution of Small Gas Molecules in Polymers and Liquids", Computational and Theoretical Polymer Science, 6, 117-123, 1996.
47.
J. Bicerano, N. K. Grant, J. T. Seitz and K. Pant, "Microstructural Model for Prediction of Stress-Strain Curves of Amorphous and Semicrystalline Elastomers", J. Polym. Sci., Polym. Phys. Ed., 35, 2715-2739, 1997.
48.
J. Bicerano, "Chain Stiffness of Liquid Crystalline Polyesters. 1. Characteristic Ratio and Persistence Length", Computational and Theoretical Polymer Science, 8, 9-13, 1998.
49.
J. Bicerano, J. L. Brewbaker and T. A. Chamberlin, "Chain Stiffness of Liquid Crystalline Polyesters. 2. Radius of Gyration and Intrinsic Viscosity", Computational and Theoretical Polymer Science, 8, 15-20, 1998.
50.
J. Bicerano, "Crystallization of Polypropylene and Poly(Ethylene Terephthalate)", J. Macromol. Sci. - Reviews, C38, 391-479, 1998.
51.
G. H. Fredrickson and J. Bicerano, "Barrier Properties of Oriented Disk Composites", J. Chem. Phys., 110, 2181-2188, 1999.
52.
J. Bicerano, J. F. Douglas and D. A. Brune, "Model for the Viscosity of Particle Dispersions", J. Macromol. Sci. - Reviews, C39, 561-642, 1999.
53.
J. M. Garcés, D. J. Moll, J. Bicerano, R. F. Fibiger and D. G. McLeod, "Polymeric Nanocomposites for Automotive Applications", Advanced Materials, 12, 1835-1839, 2000.
54.
J. Bicerano, "Glass Transition", Encyclopedia of Polymer Science and Technology, third edition. John Wiley & Sons, New York, published online, 2002. This article was later revised and updated in 2006.
55.
D. A. Brune and J. Bicerano, "Micromechanics of Nanocomposites: Comparison of Tensile and Compressive Elastic Moduli, and Prediction of Effects of Incomplete Exfoliation and Imperfect Alignment on Modulus", Polymer, 43, 369-387, 2002.
56.
J. Moore, M. Mazor, S. Mudrich, J. Bicerano, A. Patashinski and M. Ratner, "Modeling Stress-Strain Up to Yield of Glassy Polymers", ANTEC 02 Preprints, Society of Plastics Engineers, 1961-1965, 2002.
57.
T. D. Cabelka, J. D. Sweeney, K. M. Balwinski, J. Bicerano and S. A. Mitchell, "Empirical Modeling of Tablets Containing Hypromellose", The Dow Chemical Company, November 2003. Click here to download.
58.
J. Bicerano, S. Balijepalli, A. Doufas, V. Ginzburg, J. Moore, M. Somasi, S. Somasi, J. Storer and T. Verbrugge, "Polymer Modeling at The Dow Chemical Company", J. Macromol. Sci. - Polymer Reviews, 44, 53-85, 2004.
59.
J. Bicerano et al., "Flexible Polyurethane Foams", Polymeric Foams: Mechanisms and Materials, edited by S.-T. Lee and N. S. Ramesh, CRC Press, 2004, Chapter 6.
60.
H. J. M. Gruenbauer, J. Bicerano et al., "Rigid Polyurethane Foams", Polymeric Foams: Mechanisms and Materials, edited by S.-T. Lee and N. S. Ramesh, CRC Press, 2004, Chapter 7.
61.
E. Pfeiffer, S. Case, J. Lesko, J. Moore, N. E. Verghese, J. Bicerano and H. Pham, "Lifetime Prediction of Glass Fiber/DERAKANE 411-350 Composites", ANTEC 04 Preprints, Society of Plastics Engineers, 2004.
62.
I. Graf, S. Somasi, J. Bicerano and T. D. Cabelka, "Implementation of the 'Sequential Layer' Controlled-Release Model", The Dow Chemical Company, June 2004. Click here to download.
63.
I. Graf, S. Somasi, J. Bicerano and T. D. Cabelka, "Application of the 'Sequential Layer' Model to Drug-Release Profiles", The Dow Chemical Company, June 2004. Click here to download.
64.
J. Bicerano, "Five Key Factors That Every Polymer Blend and Blend Compatibilization Additive Developer Must Consider", SpecialChem, April 2005. Click here to download. Registration may be required by the SpecialChem website.
65.
J. Bicerano, "A Practical Guide to Polymeric Compatibilizers for Polymer Blends, Composites and Laminates", SpecialChem, December 2005. Click here to download. Registration may be required by the SpecialChem website.
66.
A. Patashinski, J. Moore, J. Bicerano, S. Mudrich, M. Mazor and M. Ratner, "Stress-Biased Rearrangements and Preyield Behavior in Glasses", J. Phys. Chem. B, 110, 14452-14457, 2006.
67.
V. V. Ginzburg, J. Bicerano, C. P. Christenson, A. K. Schrock and A. Z. Patashinski, "Theoretical Modeling of the Relationship Between Young's Modulus and Formulation Variables for Segmented Polyurethanes", J. Polym. Sci., Polym. Phys. Ed., 45, 2123-2135, 2007.
68.
A. C. Balazs, J. Bicerano and V. V. Ginzburg, "Polyolefin-Clay Nanocomposites: Theory and Simulation", Polyolefin Composites, edited by D. Nwabunma and T. Kyu, John Wiley & Sons, Hoboken, New Jersey, 2007, Chapter 15.
69.
L. Sun, W.-J. Boo, J. Liu, A. Clearfield, H.-J. Sue, N. E. Verghese, H. Q. Pham and J. Bicerano, "Effects of Nanoplatelets on the Rheological Behavior of Epoxy Monomers", Macromolecular Materials and Engineering, 294, 103-113 (2009).
70.
V. V. Ginzburg, J. Bicerano, C. P. Christenson, A. K. Schrock and A. Z. Patashinski, "Modeling Mechanical Properties of Segmented Polyurethanes", Nano- and Micro-mechanics of Polymer Blends and Composites, edited by J. Karger-Kocsis and S. Fakirov, Hanser Publishers, Munich, 2009, Chapter 2.

Patents Issued

1.
6,849,666: "Polyurethanes Containing Dispersed Crystalline Polyesters".
2.
7,576,227: "Integrate Chemical Processes for Industrial Utilization of Seed Oils".
3.
7,745,652: "Integrated Chemical Processes for Industrial Utilization of Seed Oils".
4.
7,803,740: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
5.
7,803,741: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
6.
7,803,742: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
7.
7,902,125: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
8.
8,006,754: "Proppants Containing Dispersed Piezoelectric or Magnetostrictive Fillers or Mixtures Thereof, to Enable Proppant Tracking and Monitoring in a Downhole Environment".
9.
8,006,755: "Proppants Coated by Piezoelectric or Magnetostrictive Materials, or by Mixtures or Combinations Thereof, to Enable Their Tracking in a Downhole Environment".
10.
8,088,718: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
11.
8,258,083: "Method for the Fracture Stimulation of a Subterranean Formation Having a Wellbore by Using Impact-Modified Thermoset Polymer Nanocomposite Particles as Proppants".
12.
8,278,373: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
13.
8,361,934: "Thermoset Particles with Enhanced Crosslinking, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
14.
8,455,403: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
15.
8,461,087: "Method for the Fracture Stimulation of a Subterranean Formation Having a Wellbore by Using Impact-Modified Thermoset Polymer Nanocomposite Particles as Proppants".
16.
8,466,093: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
17.
8,492,316: "Method for the Fracture Stimulation of a Subterranean Formation Having a Wellbore by Using Impact-Modified Thermoset Polymer Nanocomposite Particles as Proppants".
18.
9,006,314: "Thermoset Particles with Enhanced Crosslinking, Production, and Their Use in Oil and Natural Gas Drilling Applications".
19.
9,034,799: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
20.
9,096,020: "Systems, Methods and Devices for Strengthening Fluid System Components Using Radiation-Curable Composites".
21.
9,140,111: "Proppants Containing Dispersed Piezoelectric or Magnetostrictive Fillers or Mixtures Thereof, to Enable Proppant Tracking and Monitoring in a Downhole Environment".
22.
9,175,209: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
23.
9,267,071: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
24.
9,359,546: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
25.
9,394,471: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".
26.
9,505,974: "Thermoset Nanocomposite Particles, Processing for Their Production, and Their Use in Oil and Natural Gas Drilling Applications".

Patent Applications Published

1.
U.S. 20070181302: "Method for the Fracture Stimulation of a Subterranean Formation Having a Wellbore by Using Thermoset Polymer Nanocomposite Particles as Proppants, Where Said Particles are Prepared by Using Formulations Containing Reactive Ingredients Obtained or Derived from Renewable Feedstocks".
2.
U.S. 20070287636: "Drilling Fluid Additive and Base Fluid Compositions of Matter Containing B100 Biodiesels; and Applications of Such Compositions of Matter in Well Drilling, Completion, and Workover Operations".
3.
U.S. 20090029878: "Drilling Fluid, Drill-In Fluid, Completion Fluid, and Workover Fluid Additive Compositions Containing Thermoset Nanocomposite Particles; and Applications for Fluid Loss Control and Wellbore Strengthening".
4.
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BOOK INFORMATION

Prediction of Polymer Properties

CITATION

J. Bicerano, Prediction of Polymer Properties, revised and expanded third edition, Marcel Dekker, New York (2002).

Book / eBook | Print Published: 08/01/2002
Hard Cover
784 pages | Illustrated
Print ISBN: 0-8247-0821-0

 

REVIEWS

Praise for current edition

"The third edition of this book which has been much revised and expanded, provides an excellent description of the latest breakthroughs in the methodology of prediction of the key physical and chemical properties of polymers ... and will be of great value in the design of 'new' polymeric materials."
Polymer International, 54, 2005

Praise for previous editions

"…comprehensive…easy to use….an engaging, accessible and attractively presented book."
Polymer International

"…Invaluable…highly recommended!"
Adhesives and Sealants Newsletter

"…a very effective reference…
highly recommend[ed]….a must for every shelf."
PolymerNews

 

TABLE OF CONTENTS

Introduction
Topological Method for Structure-Property Correlations
Volumetric Properties
Thermodynamic Properties
Cohesive Energy and Solubility Parameter
Transition and Relaxation Temperatures
Surface Tension and Interfacial Tension
Optical Properties
Electrical Properties
Magnetic Properties
Mechanical Properties
Properties of Polymers in Dilute Solutions
Shear Viscosity
Thermal Conductivity and Thermal Diffusivity
Transport of Small Penetrant Molecules
Thermal Stability
Extensions, Generalizations, Shortcuts, and Possible Directions for Future Work
Detailed Examples
Morphologies of Multiphase Materials
Properties of Multiphase Materials
Glossary: Symbols and Abbreviations
Appendix: Repeat Unit Molecular Weights
Index

 

PREFACE

The efficient design of new polymers for many technological applications requires the prediction of the properties of candidate polymers and the use of these predictions to evaluate, screen, and help prioritize the synthesis of these candidates. The solution of these problems often requires significant extensions of existing quantitative structure-property relationships. In particular, the candidate polymers for advanced "high-tech" applications requiring outstanding performance characteristics often contain exotic structural units for which the simple additive (group contribution) techniques cannot be applied. Some of the required group contributions to the physical properties are often not available, and there are no experimental data to use in estimating these missing group contributions. This limitation is inherent to group contribution methods and unavoidable in applying such methods to truly novel types of structures.

This difficulty was overcome in 1989 by developing a method in which many properties are expressed in terms of topological variables (connectivity indices) combined with geometrical variables and/or other structural descriptors used to obtain refined correlations. The remaining properties are calculated from relationships that express them in terms of the properties being calculated by using the topological variables. This method enabled the prediction of the properties of all polymers of interest, without being limited by the absence of the group contributions for the structural fragments from which a polymeric repeat unit is built. It was equivalent to the prediction of the properties by the summation of additive contributions mainly over atoms and bonds instead of groups. The values of these atom and bond contributions were dependent on the environment of each atom and bond in a particularly simple relationship.

The relationships developed in this work therefore enabled their users to transcend the limitations of traditional group contribution techniques in predicting the properties of polymers. Our work owed much, however, to the solid foundation of earlier quantitative structure-property relationships in polymers, developed over many decades by the meticulous efforts of many researchers. In particular, much of the information provided in D. W. van Krevelen's classic textbook, Properties of Polymers (whose third and last edition was published by Elsevier, Amsterdam, in 1990) was extremely valuable in our work.

The new methodology was tested extensively in practical work at The Dow Chemical Company. It was found to be able to predict the properties of novel polymers as accurately and reliably as can be reasonably expected from any scheme based on simple quantitative structure-property relationships. The only computational hardware required to perform these calculations is a good hand calculator. The method was, nonetheless, automated by implementation in a simple interactive computer program (SYNTHIA). This software implementation has enabled its much easier use, especially by non-specialists. It has thus resulted in much greater efficiency as well as significantly reducing the possibility of human error.

The use of this computer program involves simply drawing the structure(s) of the repeat unit(s), specifying the calculation temperature (and also the mole fractions or weight fractions of the repeat units for copolymers), and asking the program for the predicted values of the properties. In addition, this program allows the user to obtain graphs of many of the predicted properties as a function of the temperature; and, for copolymers, also as a function of the composition. This computer program is available from Accelrys, Inc., in San Diego, California, USA, to which it has been licensed for commercialization by Dow.

At the core of this book is the new scheme of quantitative structure-property relationships developed in the course of the author’s work, as summarized above. However, as described below, the book has evolved significantly since its first edition was published a decade ago.

The first edition (1993) was essentially a research monograph describing the new method. It was written mainly to help scientists and engineers working on applied problems in polymer science and technology in the chemical and plastics industries. Secondary objectives included providing detailed information that could serve as starting points for fundamental research on polymer properties, as well as serving as an auxiliary textbook to help teach students at both the undergraduate and graduate levels how to calculate the industrially important properties of polymers. A highly empirical approach was used throughout the first edition. Fundamental considerations were often deliberately not addressed in detail, to avoid lengthy digressions from the main theme and the very practical focus of the research monograph.

The commercial successes of both the book and the SYNTHIA software program, as well as the positive feedback which the author received directly from many readers of the book and many users of the software, provided the encouragement needed to develop first the revised and expanded second edition of the book (1996), and now this completely revised third edition.

Some of the revisions in each new edition are direct improvements and/or extensions of the methods developed earlier to predict the physical properties of polymers. Other revisions consist of more detailed background information and discussion on the topics covered by the book, including extensive tabulations of additional experimental data and literature references. Some revisions involve mainly the reorganization of the material discussed in a given chapter in a manner which may facilitate comprehension. Revisions and extensions were made to increase the utility of the book as a research monograph presenting a new method to calculate polymer properties, while also making it much more self-contained to encourage its extensive use as both a general reference and a textbook. The third edition takes a major step forward in the expansion of the breadth of the scope of the book. While still keeping simple quantitative structure-property relationships for amorphous polymers at its core, it now also covers a broad range of topics at the frontiers of polymer modeling. These “frontier” areas include multiscale modeling, and methods for predicting the morphologies and the properties of interfaces and of multiphase materials. It is hoped that, especially with its significant expansion in scientific scope to cover state-of-the-art methods based on fundamental physics, readers will find this third edition useful in their work as a far more comprehensive resource for the predictive modeling of polymers than the previous two editions.

Call Bicerano & Associates Consulting, Inc. at (989) 631-9237
or use our online form or email us at This email address is being protected from spambots. You need JavaScript enabled to view it. today!

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