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相关概念视频

Thermochemical Equations02:55

Thermochemical Equations

28.2K
For a chemical reaction (the system) carried out at constant pressure – with the only work done caused by expansion or contraction – the enthalpy of reaction (also called the heat of reaction, ΔHrxn) is equal to the heat exchanged with the surroundings (qp).
28.2K
Thermodynamics: Chemical Potential and Activity01:10

Thermodynamics: Chemical Potential and Activity

878
The effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
878
Constant Pressure Calorimetry03:02

Constant Pressure Calorimetry

84.7K
Calorimetry is a technique used to measure the amount of heat involved in a chemical or physical process or to measure the heat transferred to or from a substance. The heat is exchanged with a calibrated and insulated device called the calorimeter. Calorimetry experiments are based on the assumption that there is no heat exchange between the insulated calorimeter and the external environment. The well-insulated calorimeters prevent the transfer of heat between the calorimeter and its external...
84.7K
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.1K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
2.1K
Le Chatelier's Principle: Changing Temperature02:19

Le Chatelier's Principle: Changing Temperature

29.1K
Consistent with the law of mass action, an equilibrium stressed by a change in concentration will shift to re-establish equilibrium without any change in the value of the equilibrium constant, K. When an equilibrium shifts in response to a temperature change, however, it is re-established with a different relative composition that exhibits a different value for the equilibrium constant.
To understand this phenomenon, consider the elementary reaction:
29.1K
Thermal Electrocyclic Reactions: Stereochemistry01:17

Thermal Electrocyclic Reactions: Stereochemistry

2.0K
The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
2.0K

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相关实验视频

Updated: Jun 5, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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机器学习支持的热化学估计器

Tianjun Xie1, Gerhard R Wittreich2, Matthew T Curnan3

  • 1Department of Chemical, Biological and Bioengineering, North Carolina A&T State University, Greensboro, North Carolina 27411, United States.

Journal of chemical information and modeling
|December 16, 2024
PubMed
概括
此摘要是机器生成的。

本研究引入了一种机器学习框架,可以有效地预测金属表面上吸附物的热化学特性,克服传统密度函数理论 (DFT) 计算的局限性.

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相关实验视频

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Thermal Measurement Techniques in Analytical Microfluidic Devices
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Quantitative Analysis by Thermogravimetry-Mass Spectrum Analysis for Reactions with Evolved Gases
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科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 催化剂是一种催化剂.

背景情况:

  • 密度函数理论 (DFT) 对于对金属的吸附物进行建模至关重要,但在计算上昂贵.
  • 使用DFT对贵金属的复杂分子进行研究是由于计算资源的限制.
  • 准确的热化学数据对于催化剂设计和理解表面现象至关重要.

研究的目的:

  • 开发一个新的框架,以高效地估计DFT准确度的热化学信息.
  • 为了克服DFT的计算局限性,用于模拟金属表面上的复杂吸附物.
  • 为了能够更广泛地探索地表物种的能量.

主要方法:

  • 利用分子编码,描述符合成和机器学习技术.
  • 采用简化分子输入线输入系统 (SMILES) 来进行分子表示.
  • 纳入基于组理论的近距离 (最近邻居) 和远距离 (第二最近邻居) 描述符.
  • 应用线性回归和高斯过程回归用于热化学性质预测.

主要成果:

  • 开发并验证了一种机器学习框架,在Pt{111},Ru{0001}和Ir{111}表面的459个表面物种上进行训练.
  • 在再生能量方面取得了强大的表现,例如,和热容量.
  • 与经典组方法相比,在训练过程中平均绝对误差减少了48%,在预测过程中减少了19%.

结论:

  • 新型机器学习框架高效地以DFT精度估计热化学信息.
  • 这种方法显著提高了对金属催化剂复杂物种热化学研究的能力.
  • 该方法整合了第一和第二近邻群理论,用于全面的特征化和预测.