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首页> 外文期刊>Polymers for advanced technologies >Computational screening of renewably sourced polyalkylene glycol plasticizers for nylon polyamides
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Computational screening of renewably sourced polyalkylene glycol plasticizers for nylon polyamides

机译：用于尼龙聚酰胺的可再生来源的聚亚烷基二醇增塑剂的计算筛选

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A high-throughput computational method is used to screen new plasticizers for nylon polyamides. Condensed-phase molecular dynamic simulations are used to describe the interaction of the plasticizer and the polymer. A radial distribution function is utilized to quantify the degree of hydrogen bonding between plasticizer and polymer and to correlate it to the reduction in flexular (flex) modulus of the plasticized polymer. Hildebrand and Hansen solubility parameters are obtained from simulations on pure single-component systems to quantify the compatibility of plasticizer and polymer. We have screened 27 candidates within nine classes of polyalkylene glycol polyamide plasticizers (including monobenzoate and dibenzoate esters) and compared them with n-butylbenzenesulfonamide. The validity of the theoretical predictions is verified experimentally. The water soluble, low-molecular weight poly (1,3-propanediol) is shown to be an effective plasticizer, which reduces flex modulus of both nylon-6 and nylon-12, while maintaining polymer compatibility. Poly(1,3-propanediol) is a renewably sourced, biodegradable plasticizer that offers a sustainable solution to both fossil fuel and renewably sourced polyamides. Copyright (C) 2015 John Wiley & Sons, Ltd.
机译：高通量计算方法用于筛选尼龙聚酰胺的新型增塑剂。凝聚相分子动力学模拟用于描述增塑剂和聚合物之间的相互作用。利用径向分布函数来量化增塑剂与聚合物之间的氢键结合程度，并将其与增塑聚合物的挠曲模量降低相关联。 Hildebrand和Hansen溶解度参数是通过在纯单组分系统上进行的模拟获得的，以量化增塑剂和聚合物的相容性。我们在九种聚亚烷基二醇聚酰胺增塑剂（包括单苯甲酸酯和二苯甲酸酯）中筛选了27种候选物，并将它们与正丁基苯磺酰胺进行了比较。实验证明了理论预测的正确性。水溶性低分子量聚（1,3-丙二醇）被证明是有效的增​​塑剂，可降低尼龙6和尼龙12的弯曲模量，同时保持聚合物的相容性。聚（1,3-丙二醇）是可再生来源的可生物降解的增塑剂，可为化石燃料和可再生来源的聚酰胺提供可持续的解决方案。版权所有（C）2015 John Wiley＆Sons，Ltd.

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