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首页> 外文期刊>International Journal of Electrochemical Science >The Predicted Dielectric Constant of an Amorphous PVDF Changing with Temperature by Molecular Dynamics Simulations
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The Predicted Dielectric Constant of an Amorphous PVDF Changing with Temperature by Molecular Dynamics Simulations

机译：分子动力学模拟预测非晶PVDF随温度变化的介电常数

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PVDF, a soft dielectric material, has attracted great attention in the research field of soft smartmaterials. However, some of the mechanisms for the dielectric and piezoelectric behaviors of PVDFare still not clear. In this work, the temperature dependent dielectric constant of the amorphous PVDFis predicted using molecular dynamics (MD) simulations. By inspecting the change of density withrespect to temperature, the glass transition temperature (Tg) of the amorphous PVDF is successfullydetermined. To calculate the dielectric constant of PVDF, a constant electric field is applied to thesimulation model at different temperatures. It is found that the applied electric field leads to theappearance of dipoles rotation. By increasing the strength of applied electric field, more dipoles rotateeither along or against the direction of applied electric field. These dipoles rotation further results inthe variation of polarization of PVDF. On the other hand, the dielectric constant is evaluated atdifferent temperatures. The temperature is found to significantly affect the dielectric constant, and Tgplays a critical role as the critical temperature for material's dielectric constant. Moreover, theincrement of the dielectric constant becomes much slower above Tg. This study explains themechanism for the dielectric behavior of amorphous PVDF and provides a clue to the future study ofother related properties of polymers, such as, piezoelectricity and flexoelectricity.
机译：PVDF，一种软介电材料，已经在软智能材料的研究领域引起了极大的关注。但是，PVDF介电和压电行为的某些机制仍不清楚。在这项工作中，使用分子动力学（MD）模拟来预测非晶PVDF的温度相关介电常数。通过检查密度随温度的变化，可以成功地确定非晶态PVDF的玻璃化转变温度（Tg）。为了计算PVDF的介电常数，在不同温度下将恒定电场应用于模拟模型。发现所施加的电场导致偶极子旋转的出现。通过增加施加电场的强度，更多的偶极子沿施加电场的方向旋转或逆旋转。这些偶极子的旋转进一步导致PVDF极化的变化。另一方面，在不同温度下评估介电常数。发现温度显着影响介电常数，并且Tg在材料介电常数的临界温度中起着关键作用。而且，介电常数的增加变得比Tg慢得多。这项研究解释了无定形PVDF介电行为的机理，并为进一步研究聚合物的其他相关特性（例如压电性和柔电性）提供了线索。

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