通过蒙特卡罗 QM-MM 模拟对水分极化效应的先验评估

An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...

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...

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,...

Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current passing...

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...

Electrochemical systems provide a fascinating insight into the dynamic interplay of charged species within various phases. One notable example is the interaction between a membrane permeable to K⁺ ions but not to Cl⁻ ions, separating an aqueous KCl solution from pure water. As K⁺ ions diffuse through the membrane, they generate net charges on each phase, leading to a potential difference between them.Similarly, when a piece of Zn is immersed in an aqueous ZnSO₄ solution, the Zn metal, composed...