与空间填充四边形有效近似:在二进制混合物中的相位平衡的应用
1Applied Chemicals and Materials Division, National Institute of Standards and Technology, Boulder, Colorado 80305, United States.
概括
这项研究引入了一种创新的方法,用于创建热物理性质的快速和准确的数值近似值. 该技术确保了可靠的融合,在复杂计算的速度和效率方面超过了传统的代方法.
科学领域:
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
- 数字分析 数字分析
背景情况:
- 热物理性质计算对于化学过程设计至关重要.
- 现有的代方法可能很慢,容易出现收失败,尤其是混合物.
- 需要有效的函数近似来克服这些局限性.
研究的目的:
- 为热物理性质开发一种非代的数值近似技术.
- 在函数表示中实现高精度和计算效率.
- 为了证明该方法对蒸汽-液体平衡计算的适用性.
主要方法:
- 使用适应式分区与四树和双Chebyshev扩展.
- 在一个矩形域内构建一个数值近似.
- 在近似数据结构中使用两截步骤来快速识别叶子.
主要成果:
- 接近函数在不到微秒的时间内得到评估.
- 获得的准确性是根据原始函数中的噪声顺序.
- 对于COSMO-SAC,近似速度超过2000倍,偏差可以忽略不计 (<10−8).
结论:
- 拟议的方法为热物理性质近似测定提供了一种高效且非代的方法.
- 这种技术显著加速了COSMO-SAC.C.等模型的计算.
- 该方法为传统的代解决方案提供了强大的替代方案,提高了可靠性和速度.
相关概念视频
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
656
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...
656
Dynamic Equilibrium
50.7K
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;...
50.7K
The Small x Assumption
46.0K
If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
46.0K
Phase Diagram
5.8K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
5.8K
Homogeneous Equilibria for Gaseous Reactions
24.7K
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:
24.7K
Calculating Equilibrium Concentrations
47.5K
Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
A more...
47.5K


