介电常数对双极纳米孔的离子电流校正的影响
Andrés Córdoba1,2, Joan Manuel Montes de Oca1,2, Seth B Darling1,2,3
1Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United States.
ACS nano
|May 2, 2024
概括
电解质溶剂的介电常数显著影响双极纳米孔中的电流整正. 在模拟中调整这个参数可以准确地模拟纳米封闭效应,这对于设计先进的膜至关重要.
科学领域:
- 物理化学 物理化学
- 纳米技术纳米技术
- 计算科学 计算科学
背景情况:
- 双极纳米孔在交替电场下表现出电流纠正.
- 了解溶剂介电常数的影响对于纳米孔设备设计至关重要.
研究的目的:
- 调查电解质溶剂介电常数 (ε) 对双极纳米孔电流纠正的影响.
- 比较显式和隐式溶剂分子动力学 (MD) 模拟.
- 分析纳米粒子和介电常数在整形中的作用.
主要方法:
- 所有原子明确的水MD模拟.
- 粗粒暗含溶剂MD模拟. 粗粒暗含溶剂MD模拟.
- 增强采样技术. 提升采样技术.
主要成果:
- 隐式溶剂模拟 ε=11.3 与明确的水模拟对电荷和电位配置的模拟很好地一致.
- 在不平衡条件下,当隐性溶剂 ε 接近散装水值时,会出现差异.
- 纳米粒子在 ε=78.8 时观察到的最大电流纠正,与更深的自由能量最小值相关.
结论:
- 封闭显著改变了纳米孔中的水的介电常数.
- 隐式溶剂模型需要仔细选择介电常数来模拟纳米封闭效应.
- 模拟中的介电常数可以是一个可调节的参数,以近似纳米封闭冲击.
相关概念视频
Dielectric Polarization in a Capacitor
4.7K
The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
4.7K
Potentiometry: Membrane Electrodes
567
Membrane electrodes, also known as p-ion electrodes, use membranes that selectively interact with free analyte ions, generating a potential difference across the membrane. The resulting membrane potential, known as the asymmetry potential, is not zero even when analyte concentrations on both sides of the membrane are equal. The membrane's response is typically not selective to a single analyte but proportional to the concentration of all ions in the sample solution capable of interacting at...
567
Potential Due to a Polarized Object
397
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
397
Controlled-Potential Coulometry: Electrolytic Methods
161
Controlled-potential coulometry, also known as potentiostatic coulometry, employs a three-electrode system in which the working electrode's potential is precisely regulated using a potentiostat. Platinum working electrodes are utilized for positive potentials, while mercury pool electrodes are favored for extremely negative potentials. The platinum counter electrode is separated from the analyte using a membrane or salt bridge to avoid interference in the analysis.
The chosen potential...
The chosen potential...
161
Biasing of P-N Junction
521
The operation of a p-n junction diode involves various biasing conditions, including forward bias, reverse bias, and equilibrium.
In equilibrium, no external voltage is applied across the p-n junction. The depletion region is formed at the junction interface due to the diffusion of carriers, which leaves behind charged dopants, acceptors on the p-side, and donors on the n-side. These immobile charges create an electric field that prevents further diffusion of carriers. The related energy band...
In equilibrium, no external voltage is applied across the p-n junction. The depletion region is formed at the junction interface due to the diffusion of carriers, which leaves behind charged dopants, acceptors on the p-side, and donors on the n-side. These immobile charges create an electric field that prevents further diffusion of carriers. The related energy band...
521
P-N junction
522
A p-n junction is formed when p-type and n-type semiconductor materials are joined together. At the interface of the p-n junction, holes from the p-side and electrons from the n-side begin to diffuse into the opposite sides due to the concentration gradient. This diffusion of carriers leads to a region around the junction where there are no free charge carriers, known as the depletion region. The charge density within the depletion region for the n-side and p-side can be described by the...
522


