Dielectric properties of pyridine-ethanol mixtures: density functional theory and experiments

Wu Zhiyan; Huang Kama; Kuang Xiaoyu

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Dielectric properties of pyridine-ethanol mixtures: density functional theory and experiments

机译：吡啶 - 乙醇混合物的介电性质：密度函数理论与实验

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The effective permittivity of a pyridine (C5H5N)-ethanol (C2H5OH) mixed solution has been measured over the whole range of concentrations at 293.15, 303.15 and 313.15 K. Surprisingly, an exceptional phenomenon is found that the real part epsilon'(r) and the imaginary part epsilon ''(r) of the mixed solution permittivity are larger than those of their pure components at certain concentrations. To clearly understand the exceptional behavior of the dielectric spectrum, a systematic investigation on the molecular clusters ((C5H5N)(m)(C2H5OH)(n) (m = 0-4; n = 0-6)) as well as the dipole moments and cluster radii of the molecular clusters has been performed using density functional theory (DFT) calculations. Comparing the dipole moments and cluster radii of the binary clusters ((C5H5N)(m)(C2H5OH)(n)) with those of the pure clusters ((C5H5N)(m) and (C2H5OH)(n)), the results have given a reasonable explanation of the unusual behaviors of the real part epsilon'(r) and the imaginary part epsilon ''(r) of the mixed solution permittivity.

机译：吡啶（C5H5N） - 乙醇（C2H5OH）混合溶液的有效介电常数已经在293.15，303.15和313.15在整个浓度范围内测量K.令人惊讶地，一个特殊的现象被发现的实部的ε-'（r）和混合溶液介电常数的虚部的ε-“”（r）的比它们的纯组分在某些浓度大。为了清楚地理解的介电谱，在分子簇系统的调查（（C5H5N）（米）（C2H5OH）（N）（M = 0-4; N = 0-6））的异常行为以及偶极矩和分子簇的簇半径已经使用密度泛函理论（DFT）计算来执行。偶极矩和二进制簇的簇半径（（C5H5N）（米）（C2H5OH）（n））的与那些纯簇（（C5H5N）（m）和（C2H5OH）（n））的进行比较，其结果有给出的实数部分的ε-'（r）和虚部的ε-‘’的混合溶液介电常数（r）的异常行为的合理解释。

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《RSC Advances》 |2016年第70期|共4页
作者
Wu Zhiyan; Huang Kama; Kuang Xiaoyu;
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作者单位

Sichuan Univ Coll Elect &

Informat Engn Chengdu 610064 Peoples R China;

Sichuan Univ Coll Elect &

Informat Engn Chengdu 610064 Peoples R China;

Sichuan Univ Inst Atom &

Mol Phys Chengdu Peoples R China;

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正文语种 eng
中图分类化学;
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1. Dielectric properties of pyridine-ethanol mixtures: density functional theory and experiments [J] . Wu Zhiyan, Huang Kama, Kuang Xiaoyu RSC Advances . 2016,第70期

机译：吡啶 - 乙醇混合物的介电性质：密度函数理论与实验
2. Correction: Dielectric properties of pyridine–ethanol mixtures: density functional theory and experiments [J] . Zhiyan Wu, Kama Huang, Xiaoyu Kuang RSC Advances . 2016,第78期

机译：校正：吡啶 - 乙醇混合物的介电性质：密度函数理论与实验
3. Dielectric properties of pyridine–ethanol mixtures: density functional theory and experiments [J] . Zhiyan Wu, Kama Huang, Xiaoyu Kuang RSC Advances . 2016,第70期

机译：吡啶 - 乙醇混合物的介电性质：密度函数理论与实验
4. Prediction of thermophysical properties of mixtures using molecular simulations based on density functional theory [C] . Maurizio Fermeglia, Sabrina Pricl, Andreas Klamt International Conference on Foundations of Molecular Modeling and Simulation . 2001

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Dielectric properties of pyridine-ethanol mixtures: density functional theory and experiments

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