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CONTENTS
Volume 1, Number 4, October 2016
 

Abstract
Poly(ϵ-caprolactone) (PCL) diol, with good biodegradation and biocompatibility, is one of the widely used soft segments (SSs) in composing bio-polyester-urethanes (Bio-PUs), which show great potential in both biomedical and tissue engineering applications. Properties of Bio-PUs are tunable by combining SS monomers with different molecular weights, structures, modifications, and ratio of components. Although numbers of research have reported many Bio-PUs properties, few studies have been done at the molecular scale. In this study, we use molecular dynamic (MD) simulation to construct atomistic models for two commonly used PCL diol SSs with different molecular weights 1247.58 Da and 1932.42 Da. We compare the simulation results by using two widely used classical force fields for organic molecules: Consistent Valence Force Field (CVFF) and CHARMM General Force Field (CGenFF), and discuss the validity and accuracy. Melt density, volume, polymer conformations, transition temperature, and mechanical properties of PCL diols are calculated and compared with experiments. Our results show that both force fields provide accurate predictions on the properties of PCL diol system at the molecular scale and could help the design of future Bio-PUs.

Key Words
Molecular dynamic (MD); Poly(ϵ-caprolactone) (PCL) diol; Consistent Valence Force Field (CVFF); CHARMM General Force Field (CGenFF)

Address
Yin Chang and Shu-Wei Chang: Department of Civil Engineering, National Taiwan University, Civil Engineering Research Building No.188, Sec. 3, Sinhai Rd., Da-an District, Taipei 10668, Taiwan

Abstract
In the present investigation reflection and transmission of plane waves at an elastic half space and piezothermoelastic solid half space with fractional order derivative is discussed. The piezothermoelastic solid half space is assumed to have 6 mm type symmetry and assumed to be loaded with an elastic half space. It is found that the amplitude ratios of various reflected and refracted waves are functions of angle of incidence, frequency of incident wave and are influenced by the piezothermoelastic properties of media. The expressions of amplitude ratios and energy ratios are obtained in closed form. The energy ratios are computed numerically using amplitude ratios for a particular model of graphite and Cadmium Selenide (CdSe). The variations of energy ratios with angle of incidence are shown graphically. The conservation of energy across the interface is verified. Some cases of interest are also deduced from the present investigation.

Key Words
reflection; piezothermoelastic; fractional order; transmission; elastic; amplitude ratios

Address
Rajneesh Kumar and Poonam Sharma: department of Mathematics, Kurukshetra University, Kurukshetra 136119, Haryana, India


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