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相关概念视频

Thermodynamic Potentials01:26

Thermodynamic Potentials

1.5K
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...
1.5K
Path Between Thermodynamics States01:21

Path Between Thermodynamics States

3.9K
Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
3.9K
Thermodynamic Systems01:06

Thermodynamic Systems

7.5K
A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
Consider an example of  tea boiling in a kettle. The...
7.5K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

2.8K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
2.8K
Differential Form of Maxwell's Equations01:17

Differential Form of Maxwell's Equations

1.2K
James Clerk Maxwell (1831–1879) was one of the significant contributors to physics in the nineteenth century. He is probably best known for having combined existing knowledge of the laws of electricity and the laws of magnetism with his insights to form a complete overarching electromagnetic theory, represented by Maxwell's equations. The four basic laws of electricity and magnetism were discovered experimentally through the work of physicists such as Oersted, Coulomb, Gauss, and...
1.2K
Maxwell's Thermodynamic Relations01:23

Maxwell's Thermodynamic Relations

4.4K
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...
4.4K

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Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
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在溶液中的圆交叉点上的量子力学. 一,乘法神经网络和热场.

Bartosz Błasiak1, Dominik Brey1, Rocco Martinazzo2

  • 1Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt, Germany.

The Journal of chemical physics
|September 23, 2025
PubMed
概括

神经网络的潜能捕捉到对分子振动的环境影响. 这种方法整合了化学反应的精确量子动力学模拟的集体模式.

科学领域:

  • * * 量子化学 是一个量子化学.
  • * 计算化学 计算化学
  • * * 分子动力学分子动力学

背景情况:

  • *环境影响在形交叉点显著影响振动力学.
  • *集体模式在改变潜在的表面拓和短暂动态方面发挥着至关重要的作用.
  • *精确建模这些效应对于理解化学反应途径至关重要.

研究的目的:

  • * 开发和调整神经网络 (NN) 潜力,模拟由环境集体模式影响的振动动态.
  • * 制定一个热NN/TFD哈密尔顿式,包括振动相关性和环境合.
  • * 为了在复杂的化学系统中实现精确的量子动力学模拟.

主要方法:

  • *利用适合调整糖尿病状态的多倍神经网络 (m-NN) 潜力.
  • * 整合m-NN电位与多配置波函数用于高维量子力学.
  • * 应用热场动力学 (TFD) 方法用于波函数级热平均值.

主要成果:

  • * 制定了一种新的热NN/TFD哈密尔顿式,有效地将NN潜力与TFD结合起来.
  • * 哈密尔顿式容纳了环境子空间内的初始振动相关性和合.
  • * 已证明适用于溶液中质子化希夫基异构化的模型系统.

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结论:

  • * 开发的m-NN/TFD方法为研究环境影响的量子力学提供了强大的框架.
  • *这种方法提高了模拟化学反应的准确性,特别是那些涉及形交叉的化学反应.
  • * 在复杂的化学环境中为更复杂的实时量子动态模拟铺平了道路.