Citation: Xiao Zhen YANG, Shaw Ling HSU. MOLECULAR DYNAMICS SIMULATION ON VIERATIONAL SPECTROSCOPIC FEATURES OF HYDROGEN BONDS IN CRYSTALLINE POLYMERS[J]. Chinese Chemical Letters, ;1993, 4(7): 635-638. shu

MOLECULAR DYNAMICS SIMULATION ON VIERATIONAL SPECTROSCOPIC FEATURES OF HYDROGEN BONDS IN CRYSTALLINE POLYMERS

Xiao Zhen YANG ^a ,
Shaw Ling HSU ^b

a Polymer Physics Laboratory Institute of Chemistry, Academia Sinica, Beijing 100080;
b Materials Research Laboratory University of Massachusetts Amherst, MA 01003 USA

Received Date: 9 February 1993

Fund Project: This project has been supported by the National Natural Science Foundation of China.

Introduction The molecular dynamics simulation technique has recently proved to be a suitable alternative approach for simulation of vibrational spectroscopy.[1-3] In this study, molecular dynamics was utilized to understand low frequency vibrations in highly ordered poly (p-phenylene terephthalmide) (PPTA).A key structural feature of this polymer is the presence of hydrogen bonds.
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