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Viscoelastic properties of polyaniline-emeraldine base nanostructured films: Experimental results and molecular dynamics simulations

机译:聚苯胺-翡翠碱纳米结构薄膜的粘弹性:实验结果和分子动力学模拟

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摘要

Comprehensive exploration of the viscoelastic properties of polyaniline-emeraldine base (PANI-EB) nanostructured films is presented from two viewpoints of experimental study associated with dynamic mechanical thermal analysis and thermogravimetric measurements and of computational simulations by molecular dynamics (MD) approach. The results are expressed in storage and loss modulus components (E' and E ''). The role of drying temperature, time, and residual solvent content were studied on the E' and E '' of prepared PANI-EB films. Using the principle of time-temperature superposition, E' and E '' at different temperatures and frequencies can be plotted on master curves. The relationship between the modulus components with the solvation level of PANI-EB film is also studied. MD simulation is applied to study the viscoelasticity of simulated PANT structures with different monomeric aniline chains. The temperature dependence of viscoelastic properties provides good information for fractional free volume, cavity size distribution, and activation energy of PANI structures. Simulation outcomes provide a fairly good compatibility with the experimental results. (C) 2014 Wiley Periodicals, Inc.
机译:从与动态机械热分析和热重测量相关的实验研究以及通过分子动力学(MD)方法进行的计算模拟的两个角度,全面探讨了聚苯胺-翡翠碱(PANI-EB)纳米结构薄膜的粘弹性质。结果以储能模量和损耗模量分量(E'和E'')表示。在制备的PANI-EB薄膜的E'和E''上研究了干燥温度,时间和残余溶剂含量的作用。使用时间-温度叠加原理,可以在主曲线上绘制不同温度和频率下的E'和E''。研究了PANI-EB薄膜的模量与溶剂化程度之间的关系。 MD模拟被用于研究具有不同单体苯胺链的模拟PANT结构的粘弹性。粘弹性的温度依赖性为自由体积分数,空腔尺寸分布和PANI结构的活化能提供了良好的信息。仿真结果与实验结果具有很好的兼容性。 (C)2014威利期刊公司

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