Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations

Journal of the Mechanical Behavior of Biomedical Materials

Volumn 4, Issue 2, 2011, Pages 129-145

  Nikolov, S ^a   Fabritius, H ^b   Petrov, M ^b   Friak M ^b   Lymperakis, L ^b   Sachs, C ^c   Raabe, D ^b   Neugebauer, J ^b  

^a INSTITUTE OF MECHANICS   (Bulgaria)

^b MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

^c MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Ab initio method; Biominerals; Chitin; Elastic properties; Homogenization

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO METHOD; AMORPHOUS CALCIUM CARBONATE; BIOMINERALS; DESIGN PARAMETERS; DESIGN PRINCIPLES; ELASTIC PROPERTIES; EXPERIMENTAL DATA; EXTREMAL; FIBER PROTEIN; HIERARCHICAL MODEL; HIERARCHICAL ORGANIZATIONS; HOMOGENIZATION; LENGTH SCALE; MINERAL CONTENT; MULTI-SCALE SIMULATION; PROTEIN FIBERS; PROTEIN MATRICES; STRUCTURAL ELEMENTS; STRUCTURAL VARIATIONS;

CALCIUM CARBONATE; CHITIN; DESIGN; ELASTICITY; HIERARCHICAL SYSTEMS; HOMOGENIZATION METHOD; OPTIMIZATION; PROTEINS; SILICATE MINERALS; STIFFNESS; STIFFNESS MATRIX; TITRATION; VOLUME FRACTION;

MECHANICAL PROPERTIES;

AMORPHOUS CALCIUM CARBONATE; BIOMATERIAL; CHITIN; CHITIN ALPHA; FIBER PROTEIN; PROTEIN; UNCLASSIFIED DRUG;

AB INITIO BASED MULTISCALE SIMULATION; AB INITIO CALCULATION; ARTHROPOD; ARTICLE; CHITIN PROTEIN FIBER; CUTICLE; ELASTICITY; EXOSKELETON; FIBER; HOMARUS AMERICANUS; MOLECULAR DYNAMICS; NONHUMAN; PARAMETER; PRIORITY JOURNAL; SKELETON; YOUNG MODULUS;

ANIMALS; BIOMECHANICS; CHITIN; ELASTIC MODULUS; MINERALS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; NEPHROPIDAE; PROTEINS; QUANTUM THEORY; SKELETON; WEIGHT-BEARING;

EID: 78751706305     PISSN: 17516161     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmbbm.2010.09.015     Document Type: Article

References (58)

1. Al-Sawalmih A., Li C., Siegel S., Fabritius H., Yi S.B., Raabe D., Fratzl P., Paris O. Microtexture and chitin/calcite orientation relationship in the mineralized exoskeleton of the American lobster. Adv. Funct. Mater. 2008, 18:3307-3314.
2. Ashby M.F. Criteria for selecting the components of composite. Acta Metall. Mater. 1993, 41:1313-1335.
3. Ashby M.F., Wegst U.G.K. The mechanical efficiency of natural materials. Phil. Mag. 2004, 84:2167-2181.
4. Benveniste Y. A new approach to the application of Mori-Tanaka's theory in composite materials. Mech. Mater. 1987, 6:147-157.
5. Boßelmann F., Romano P., Fabritius H., Raabe D., Epple M. The composition of the exoskeleton of two crustacea: the American lobster Homarus americanus and the edible crab Cancer pagurus. Thermochim. Acta 2007, 463:65-68.
6. Bouligand Y. Twisted fibrous arrangements in biological materials and cholesteric mesophases. Tissue Cell 1972, 4:189-217.
7. Buehler M.J. Nanomechanics of collagen fibrils under varying cross-link densities: atomistic and continuum studies. J. Mech. Behav. Biomed. Mater. 2008, 1:59-67.
8. Buehler M.J., Wong S.Y. Entropic elasticity controls nanomechanics of single tropocollagen molecules. Biophys. J. 2007, 93:37-43.
9. Carlström D. The crystal structure of α-chitin. J. Biophys. Biochem. Cytol. 1957, 3:669-683.
10. Chen P.-Y., Lin A.Y.-M., Stokes A.G., Seki Y., Bodde S.G., McKittrick J., Meyers M.A. Structural biological materials: overview of current research. JOM 2008, 60:23-32.
11. Christensen R.M., Lo K.H. Solutions for effective shear properties in three phase sphere and cylinder models. J. Mech. Phys. Solids 1979, 27(4):315-330.
12. Currey J.D. Biocomposites: micromechanics of biological hard tissue. Curr. Opin. Solid State Mater. Sci. 1996, 1:440-445.
13. Doghri I. Mechanics of Deformable Solids: Linear and Nonlinear, Analytical and Computational Aspects 2000, Springer, Berlin.
14. Elstner M. The SCC-DFTB method and its application to biological systems. Theor. Chem. Acc. 2006, 116:316-325.
15. Eshelby J.D. The determination of the elastic field of an ellipsoidal inclusion, and related problems. Proc. R. Soc. Lond. Ser. A 1957, 241:376-396.
16. Fabritius H., Sachs C., Romano P., Raabe D. Influence of structural principles on the mechanics of a biological fiber based composite material with hierarchical organization: the exoskeleton of the lobster H. americanus. Adv. Mater. 2009, 21:391-400.
17. Fratzl P., Weinkamer R. Nature's hierarchical materials. Prog. Mater. Sci. 2007, 52:1263-1334.
18. Gautieri A., Uzel S., Vesentini S., Redaelli A., Buehler M.J. Molecular and mesoscale mechanisms of osteogenesis imperfecta disease in collagen fibrils. Biophys. J. 2009, 97(3):857-865.
19. Giraud-Guille M.-M. Chitin crystals in arthropod cuticles revealed by diffraction contrast transmission electron microscopy. J. Struct. Biol. 1990, 103:232-240.
20. Hild S., Marti O., Ziegler A. Spatial distribution of calcite and amorphous calcium carbonate in the cuticle of the terrestrial crustaceans Porcellio scaber and Armadillidium vulgare. J. Struct. Biol. 2008, 163:100-108.
21. Hild S., Neues F., Žnidaršič N., Štrus J., Epple M., Marti O., Ziegler A. Ultrastructure and mineral distribution in the tergal cuticle of the terrestrial isopod Titanethes albus. Adaptations to a karst cave biotope. J. Struct. Biol. 2009, 168:426-436.
22. Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. B 1964, 136:864.
23. Hyun S., Torquato S. Effective elastic and transport properties of regular honeycomb structures for all densities. J. Mater. Res. 2000, 15:1985-1993.
24. Jensen F. Introduction to Computational Chemistry 1999, John Wiley & Sons, Inc., USA.
25. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. A 1965, 140:1133.
26. Lahaie D.J., Embury J.D., Ashby M.F. Scale dependent composite design charts. Scr. Metall. Mater. 1995, 32:133-138.
27. Lotmar W., Picken L.E.R. A new crystallographic modification of chitin and its distribution. Experientia 1950, 6:58.
28. Merzendorfer H. Insect chitin synthases: a review. J. Comp. Physiol. B 2006, 176:1-15.
29. Meyers M.A., Chen P.-Y., Lin A.Y.-M., Seki Y. Biological materials: structure and mechanical properties. Prog. Mater. Sci. 2008, 53:1-206.
30. Minke R., Backwell J. Structure of α-chitin. J. Mol. Biol. 1978, 120:167-181.
31. Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13:5188.
32. Mori T., Tanaka K. Average stress in matrix and average elastic energy of materials with misfitting inclusions. Acta Metall. 1973, 21:571-574.
33. Nardi F., Wade R.C. Ways and means to enhance the configurational sampling of small peptides in aqueous solution in molecular dynamics simulations. Molecular Dynamics; From Classical to Quantum Methods 1999, 859-898. Elsevier, New York. P.B. Balbuena, J.M. Seminario (Eds.).
34. Neues F., Ziegler A., Epple M. The composition of the mineralized cuticle in marine and terrestrial isopods: a comparative study. Cryst. Eng. Comm. 2009, 9:1245-1251.
35. Neville A.C., Parry D.A., Woodhead-Galloway J. The chitin crystallite in arthropod cuticle. J. Cell Sci. 1976, 21(1):73-82.
36. Nikolov S., Petrov M., Lymperakis L., Friák M., Sachs C., Fabritius H.-O., Raabe D., Neugebauer J. Revealing the design principles of high-performance biological composites using ab initio and multiscale simulations: the example of lobster cuticle. Adv. Mater. 2010, 22:519-526.
37. Nikolov S., Raabe D. Hierarchical modeling of the elastic properties of bone at submicron scales: the role of extrafibrillar mineralization. Biophys. J. 2008, 94:4220-4232.
38. Ortiz C., Boyce M.C. Bioinspired structural materials. Science 2008, 319:1053-1054.
39. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
40. Raabe D., Romano P., Sachs C., Fabritius H., Al-Sawalmih A., Yi S.-B., Servos G., Hartwig H.G. Microstructure and crystallographic texture of the chitin-protein network in the biological composite material of the exoskeleton of the lobster H. americanus. Mater. Sci. Eng. A 2006, 421:143-153.
41. Raabe D., Sachs C., Romano P. The crustacean exoskeleton as an example of a structurally and mechanically graded biological nanocomposite material. Acta Mater. 2005, 53:4281-4292.
42. Rapp A.K., Casewit C.J., Colwell K.S., Goddard W.A., Skiff W.M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114:10024-10039.
43. Reisinger A.G., Pahr D.H., Zysset P.K. Sensitivity analysis and parametric study of elastic properties of an unidirectional mineralized bone fibril-array using mean field methods. Biomech. Model. Mechanobiol. 2010, 10.1007/s10237-010-0190-1.
44. Reuss A. Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle. Z. Angew. Math. Mech. 1929, 9:49-58.
45. Rinaudo M. Chitin and chitosan: properties and applications. Prog. Polym. Sci. 2006, 31:603-632.
46. Romano P., Fabritius H., Raabe D. The exoskeleton of the lobster H. americanus as an example of a smart anisotropic biological material. Acta Biomater. 2007, 3:301-309.
47. Sachs, C., 2008. Microstructure and mechanical properties of the exoskeleton of the lobster H. americanus as an example of a biological composite material. Ph.D. Thesis. RWTH Aachen.
48. Sachs C., Fabritius H., Raabe D. Hardness and elastic properties of dehydrated cuticle from the lobster H. americanus obtained by nanoindentation. J. Mater. Res. 2006, 21:1987-1995.
49. Sachs C., Fabritius H., Raabe D. Influence of microstructure on deformation anisotropy of mineralized cuticle from the lobster H. americanus. J. Struct. Biol. 2008, 161:120-132.
50. Tai K., Dao M., Suresh S., Palazoglu A., Ortiz C. Nanoscale heterogeneity promotes energy dissipation in bone. Nat. Mater. 2007, 6:454-462.
51. Tang H., Buehler M.J., Moran B.A. Constitutive model of soft tissue: from nanoscale collagen to tissue continuum. Ann. Biomed. Eng. 2009, 37(6):1117-1130.
52. Torquato S. Effective stiffness tensor of composite media: II. Applications to isotropic dispersions. J. Mech. Phys. Solids 1998, 35:1411-1440.
53. Torquato S. Random Heterogeneous Materials: Microstructure and Macroscopic Properties 2002, Springer, New York.
54. Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 1991, 43:1993.
55. Vincent J.F.V. Structural Biomaterials 1990, Princeton University Press, USA.
56. Vincent J.F.V., Wegst U.G.K. Design and mechanical properties of insect cuticle. Arthropod Struct. Dev. 2004, 33:187-199.
57. Voigt W. Über die Beziehung zwischen den beiden Elastizitätskonstanten isotroper Körper. Wied. Ann. 1889, 38:573-587.
58. Weiner S., Addadi L. Design strategies in mineralized biological materials. J. Mater. Chem. 1997, 7:689-702.