Abstract
For the purpose of calculating the crystal structure of polyglycine II, a system of three parallel chains are considered. The structure obtained by the energy minimization of this system agrees well with experimentally determined crystal structure. Hydrogen bonds of the type of Cα–H. O, which are discussed in literature as existing in the crystal structure, are neglected in the calculation. The fact that the crystal structure is well reproduced by this calculation indicates that hydrogen bonds of this type, if any, are weak in this crystal structure. The relative contributions of various energy terms to the stabilization of the structure are investigated. Interchain hydrogen bonds do not play a significant role in the determination of the crystal structure, but the interchain nonbonded interactions do. Mechanical properties are studied by calculating a response to a static external force applied to the system. Young's modulus E = 4.2 times 1011‐dyncm‐2 and Poisson's ratio s̀=0.25 are obtained. Relative contributions of various energy terms to elastic properties are discussed.
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