化学空间中的QM属性的进化蒙特卡洛:电解质设计

Colligative Properties of Electrolytes
The colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one...

Electrochemistry is the branch of chemistry that studies the relationship between electrical quantities and chemical reactions, particularly oxidation and reduction. Oxidation is the loss of electrons from a substance, whereas reduction refers to the gain of electrons. A substance with a strong electron affinity is called an oxidizing agent (oxidant), and a reducing agent (reductant) is a species that donates electrons. Oxidation and reduction processes are pivotal to electrochemical reactions,...

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.

Substances that undergo either a physical or a chemical change in solution to yield ions that can conduct electricity are called electrolytes. If a substance yields ions in solution, that is, if the compound undergoes 100% dissociation, then the substance is a strong electrolyte. Complete dissociation is indicated by a single forward arrow. For example, water-soluble ionic compounds like sodium chloride dissociate into sodium cations and chloride anions in aqueous solution.

Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...

The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...