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Pressure and Volume in an Adiabatic Process01:27

Pressure and Volume in an Adiabatic Process

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Free expansion of a gas is an adiabatic process. However, there are few differences between free expansion and adiabatic expansion. During free expansion, no work is done, and there is no change in internal energy. But, for an adiabatic expansion, work is done, and there is a change in internal energy. During an adiabatic process, the relation between the pressure and volume is obtained from the condition for the adiabatic process, that is, 
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Adiabatic Processes for an Ideal Gas01:18

Adiabatic Processes for an Ideal Gas

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When an ideal gas is compressed adiabatically, that is, without adding heat, work is done on it, and its temperature increases. In an adiabatic expansion, the gas does work, and its temperature drops. Adiabatic compressions actually occur in the cylinders of a car, where the compressions of the gas-air mixture take place so quickly that there is no time for the mixture to exchange heat with its environment. Nevertheless, because work is done on the mixture during the compression, its...
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Maxwell's Thermodynamic Relations01:23

Maxwell's Thermodynamic Relations

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Maxwell's thermodynamic relations are very useful in solving problems in thermodynamics. Each of Maxwell's relations relates a partial differential between quantities that can be hard to measure experimentally to a partial differential between quantities that can be easily measured. These relations are a set of equations derivable from the symmetry of the second derivatives and the thermodynamic potentials.
All thermodynamic potentials are exact differentials. Therefore, their second-order...
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Work Done in an Adiabatic Process01:20

Work Done in an Adiabatic Process

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Consider the adiabatic compression of an ideal gas in the cylinder of an automobile diesel engine. The gasoline vapor is injected into the cylinder of an automobile engine when the piston is in its expanded position. The temperature, pressure, and volume of the resulting gas-air mixture are 20 °C, 1.00 x 105 N/m2, and 240 cm3 , respectively. The mixture is then compressed adiabatically to a volume of 40 cm3. Note that, in the actual operation of an automobile engine, the compression is not...
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Thermodynamic Potentials01:26

Thermodynamic Potentials

749
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Equation of State01:07

Equation of State

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The equation of state is an equation that relates physical quantities, such as pressure, volume, temperature, and the number of moles, of a thermodynamics system with each other. The equation relating physical quantities with each other can be a simple mathematical expression or too complicated to express in mathematical form. In either case, a relationship between physical quantities exists. If the equation of state cannot be expressed in a mathematical form, then experimental data and...
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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精确的莫勒尔-普莱塞特亚亚巴特连接 相关性 能量密度

Kimberly J Daas1, Heng Zhao2, Elias Polak2

  • 1Department of Chemistry, University of California, Irvine, California 92697, United States.

Journal of chemical theory and computation
|May 21, 2025
PubMed
概括

我们引入了基于波函数的相关性能量密度,使用莫勒尔-普莱塞特附带连接 (MPAC). 这种新方法将波函数和密度函数理论 (DFT) 结合起来,用于电子结构计算.

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Experimental Methodology for Estimation of Local Heat Fluxes and Burning Rates in Steady Laminar Boundary Layer Diffusion Flames
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学的计算化学
  • 电子结构理论 电子结构理论

背景情况:

  • 莫勒 - 普莱塞特的亚亚巴连接 (MPAC) 对于开发密度函数理论 (DFT) 类近似来说至关重要.
  • 将Hartree-Fock (HF) 密度映射到基于波函数的相关性能量利用了DFT和波函数概念.
  • 相关性能量密度在DFT中得到了很好的研究,但在波函数理论中基本上未被探索.

研究的目的:

  • 在MPAC中引入基于波函数的关联能量密度的严格公式.
  • 在小型原子和二原子系统中实现和分析这个数量.
  • 探索其开发新电子结构近似的潜力.

主要方法:

  • 基于波函数的相关性能量密度的制定,使用一般的尺度策略.
  • 通过完全配置交互 (FCI) 计算实现.
  • 以HF轨道计算MP2极限的导数.

主要成果:

  • 一个严格的定义和实施基于波函数的相关性能量密度.
  • 对其行为和在小系统中的贡献进行分析.
  • 识别与DFT相关性能量密度的共同点和差异.
  • 导出MP2极限的导出.

结论:

  • 开发的基于波函数的相关性能量密度为电子结构提供了新的视角.
  • 它提供了DFT和波函数方法之间的桥梁.
  • 这些能量密度可以作为新机器学习和传统电子结构近似的目标.