化学和区域平衡与异质流体使用古典密度函数理论
Igor P S Pereira1, Iuri S V Segtovich1, Marcelo Castier2,3
1Programa de Engenharia Química, COPPE, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-909, Brazil.
The journal of physical chemistry. B
|October 27, 2025
概括
这项研究引入了一种新的密度函数理论方法,用于反应系统中的吸附. 它确定吸附异温和成分分布,显示外部潜能如何影响化学反应.
科学领域:
- 物理化学 物理化学
- 化学工程是化学工程的重要组成部分.
- 材料科学 材料科学 材料科学
背景情况:
- 经典密度函数理论 (DFT) 对吸附计算至关重要.
- 在此之前,DFT还没有用于反应系统中的吸附.
研究的目的:
- 开发一种在反应性流体系统中最小化赫尔姆霍尔茨能量的配方.
- 扩大DFT的应用范围,包括化学反应系统中的吸附现象.
主要方法:
- 对于具有均质和异质流体区域的系统,最小化赫尔姆霍尔茨能量.
- 系统内多个可逆化学反应的计算.
主要成果:
- 该方法确定吸附同热度 (和条件).
- 它计算了不同流体区域之间的组件的分区.
- 不同质流体的外部潜力对反应系统的整体转换有显著的影响.
结论:
- 拟议的DFT配方成功地模拟了反应系统中的吸附.
- 这种方法提供了对组件分布和反应转换的见解.
- 它为使用DFT研究复杂化学过程开辟了新的途径.
相关概念视频
Homogeneous Equilibria for Gaseous Reactions
28.5K
Homogeneous Equilibria for Gaseous Reactions
For gas-phase reactions, the equilibrium constant may be expressed in terms of either the molar concentrations (Kc) or partial pressures (Kp) of the reactants and products. A relation between these two K values may be simply derived from the ideal gas equation and the definition of molarity. According to the ideal gas equation:
For gas-phase reactions, the equilibrium constant may be expressed in terms of either the molar concentrations (Kc) or partial pressures (Kp) of the reactants and products. A relation between these two K values may be simply derived from the ideal gas equation and the definition of molarity. According to the ideal gas equation:
28.5K
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
1.4K
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 first step is to identify all the chemical reactions involved, The...
1.4K
Chemical and Solubility Equilibria
4.8K
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,...
4.8K
The Equilibrium Constant
55.6K
Consider the oxidation of sulfur dioxide:
55.6K
Chemical Equilibria: Redefining Equilibrium Constant
1.1K
The effect of an inert salt on the solubility of a sparingly soluble salt is known as the salt effect. The degree of the salt effect varies with the ionic strength of the solution, which in turn depends on the activity of the species in the solution. The activity is expressed as the product of concentration and the activity coefficient of the species.
To calculate the equilibrium constants of solutions of moderately high ionic strength, one must account for the salt effect. This redefined...
To calculate the equilibrium constants of solutions of moderately high ionic strength, one must account for the salt effect. This redefined...
1.1K
Dynamic Equilibrium
61.4K
A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
61.4K


