采用等温等压(NPT)正则系综,用分子动力学方法研究了聚乳酸的玻璃化转变行为,获得了玻璃化转变温度.在230～440K范围内,通过模拟体系的密度、比体积及相关径向分布函数等参数,最终确定了聚乳酸的玻璃化温度,模拟计算的结果与实验值吻合.
The glass transition temperature(Tg) of polylactic acid(PLA) is determined by isothermal-isobaric molecular dynamic simulation(NPT-MD). The software package discover in materials studio with the condensed-phase optimized molecular potential for atomistic simulation study(COMPASS) is used for the simulation. The state parameters of density(ρ), specific volume(Vspecific) and radial distribution function(rdf) are obtained by NPT-MD at the temperature range of 230～440K and the Tg values are determined. The results of molecular dynamic simulation(MDS) agree very well with experimental values.
参考文献
| [1] | 陈景华.绿色环保型材料聚乳酸的应用研究[J].出版与印刷,2005(01):19-22. |
| [2] | 沈生奇.聚乳酸在可生物降解材料中应用前景广阔[J].天津化工,2002(02):28-29. |
| [3] | 崔红星,张倩.聚乳酸类可吸收手术缝合线的研究进展[J].合成纤维,2004(04):15-16,24. |
| [4] | Michael J Rathbone;James E Kinder;Karol Fike et al.Recent advances in bovine reproductive endocrinology and physiology and their impact on drug delivery system design for the control of the estrous cycle in cattle[J].Advanced Drug Delivery Reviews,2001,50(02):277. |
| [5] | 吴之中,张政朴,鲁格,何炳林.聚乳酸的合成降解及在骨折内固定材料的应用[J].高分子通报,2000(01):73-79. |
| [6] | 徐兆瑜.前景璀璨的新型生物降解塑料-聚乳酸[J].合成材料老化与应用,2003(02):39-43. |
| [7] | 程蓉,钱欣.聚乳酸的改性及应用进展[J].化工进展,2002(11):824-826. |
| [8] | 杨勇;李险峰;杨小震.分子动态模拟研究聚丙烯单链的玻璃化转变[J].高分子学报,1997(04):457. |
| [9] | Abu-Sharkh B F .Glass transition temperature of poly(vinylchloride) from molecular dynamics simulation:Explicit atom model versus rigid CH2 and CHCl groups model[J].Computational and Theoretical Polymer Science,2001,11:29. |
| [10] | Javier Pozuelo;Juan Baselga .Glass transition temperature of low molecular weight poly(3-aminopropyl methyl siloxane). A molecular dynamics study[J].Polymer: The International Journal for the Science and Technology of Polymers,2002(22):6049-6055. |
| [11] | Kurt Binder;Jorg Baschnagel;Wolfgang Paul .Glass transition of polymer melts: test of theoretical concepts by computer simulation[J].Progress in Polymer Science,2003(1):115-172. |
| [12] | Paul W .Molecular dynamics simulations of the glass transition in polymer melts[J].Polymer,2004,45:3901. |
| [13] | Bunte S W;Sun H .Molecular modeling of energetic materials the parameterization and validation of nitrate esters in the COMPASS force field[J].Journal of Physical Chemistry B,2001,104:2477. |
| [14] | Yang J;Ren Y;Sun H et al.COMPASS force field for 14 inorganic molecules,He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,and SO2,in liquid phases[J].Journal of Physical Chemistry B,2000,104:4951. |
| [15] | Fried J R;Ren P .Molecular simulation of the glass transition of polyphosphazenes[J].COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE,1999,9:111. |
| [16] | 陈正隆;徐为人.分子模拟的理论与实践[M].北京:化学工业出版社,2007 |
| [17] | Berendsen H J C;Postma P M;van Gunsteren W F et al.Molecular dynamics with coupling to an external bath[J].Journal of Chemical Physics,1984,81:3684. |
| [18] | Swope W C;Anderson H C et al.A computer simulation method for the calculation of equilibrium constants for the formation of physical cluster of molecules:Application to the small water clusters[J].Journal of Chemical Physics,1982,76:637. |
| [19] | 卓蓉晖,胡言,陈文怡.用不同方法测定材料的玻璃化转变温度[J].现代仪器,2004(04):25-26,24. |
| [20] | Karl G W;Martin M;Andreas K et al.Glass transition temperature of a cationic polymethacrylate dependent on the plasticizer content--simulation vs.experiment[J].Chemical Physics Letters,2005,406:90. |
| [21] | 樊国栋,杨海燕,王海花,陈佑宁.聚乳酸均聚物的IPDI/PEG二步法扩链改性研究[J].现代化工,2008(11):52-54. |
| [22] | 张永伟,郭少华,吴智华.几种增塑剂增塑聚乳酸的性能研究[J].现代塑料加工应用,2007(06):38-40. |
| [23] | 尹静波,鲁晓春,曹燕琳,颜世峰,马嘉,陈学思.柠檬酸酯增塑改性聚乳酸[J].高分子材料科学与工程,2008(01):151-154. |
| [24] | 李晓梅,周威,王丹,蒋涛.增塑剂对聚乳酸性能影响的研究[J].现代塑料加工应用,2008(02):41-44. |
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