The rotational isomeric state（RIS） model was constructed for poly（vinylidene chloride）（PVDC） based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane（TCP） and 2,2,4,4,6, 6-hexachloroheptane（HCH）. By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated characteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and C1--C1 long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.
ZHANG Zhi-jie LIU Yu-hua Lü Zhong-yuan LI Ze-sheng
The phase behavior of bimodal molecular weight high density polyethylene(BHDPE) in solid state was investigated.Hildebrand solubility parameters(δ) were calculated for the models of blends of higher molecular weight branch polyethylene(HBPE) with different branch contents and lower molecular weight linear polyethylene(LLPE),by using molecular dynamics(MD) simulations.These 3 values were then used to calculate the corresponding Flory-Huggins interaction parameter(x) between HBPE and LLPE models.In order to b...
Although a number of investigations have been devoted to the analysis of silica or carbon black filled elastomer networks,little work has been done on the reinforcement of CaCO_3 filled elastomer network.In this work,the reinforcement of polydimethylsiloxane(PDMS)network by using CaCO_3 nano-particles was investigated.We have found a simultaneous increase of tensile strength,modulus and elongation with the increase in nano-CaCO_3 content,which suggests that nano- CaCO_3 particles can indeed be used as a reinforcing agent,just like silica or carbon black.Interestingly,the tensile strength, modulus and elongation were seen to leave off for the first time when the content of nano-CaCO_3 particles reaches to 80%. PDMS also showed an enhanced elastic modulus and storage modulus with the increase in nano-CaCO_3 content,particularly for samples with high nano-CaCO_3 content.SEM was used to investigate the dispersion of the filler in PDMS matrix.A better dispersion was found for samples with high nano-CaCO_3 content.A great increase of viscosity was found for samples with higher filler content,which is considered to be the reason for the good dispersion thus the reinforcement,because high viscosity will be helpful for breaking the agglomerates of fillers into small size particles under effect of shear.Our work provides a new way for the reinforcement of elastomer by using an adequate amount of nano-CaCO_3 particles instead of a small quantity of silica,which is not only economically cheap but also very effective.
