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相关概念视频

Physical Properties of Alkanes02:33

Physical Properties of Alkanes

11.0K
Alkanes are nonpolar molecules due to the presence of only carbon and hydrogen atoms. The electronegativity difference between carbon and hydrogen is minimal, and hence alkanes have a zero dipole moment. This leads to the presence of only dispersion forces between the molecules. The strength of dispersion forces is dependent on the surface area of the molecules on which they act. Since the surface area increases with the molecular length for straight-chain alkanes, the dispersion forces also...
11.0K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.1K
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

44.3K
Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
44.3K
Relative Stabilities of Alkenes01:59

Relative Stabilities of Alkenes

13.9K
The relative stability of alkenes can be determined by comparing their heats of hydrogenation. The lower heat of hydrogenation indicates the more stable alkene.  The three main factors determining the relative stability of alkenes are i) the number of substituents attached to the double-bond carbon atoms, ii) hyperconjugation, and iii) the stereochemistry of the double bond.
13.9K
Structure and Bonding of Alkenes02:47

Structure and Bonding of Alkenes

16.3K
Olefins, which are unsaturated hydrocarbons containing one or more carbon–carbon double bonds, are broadly divided into alkenes and cycloalkenes. The general chemical formula of an alkene is CnH2n.
Doubly bonded carbons are sp2 hybridized and have a trigonal planar geometry. The double bond is composed of a σ bond formed by the overlap of hybrid orbitals and a π bond produced by the lateral overlap of unhybridized 2p orbitals on both the carbons. Each carbon atom is...
16.3K
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

20.8K
20.8K

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可转移的无otropic Mie 潜在力场用于基二醇.

Maximilian Fleck1, Samir Darouich1, Niels Hansen1

  • 1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569 Stuttgart, Germany.

The journal of physical chemistry. B
|May 6, 2024
PubMed
概括

这项研究将可转移的异构性Mie (TAMie) 潜力扩展到二醇,准确预测相位平衡和粘度. 该力场平衡了多功能分子的分子内和分子间的键.

科学领域:

  • 计算化学计算化学
  • 分子建模分子建模
  • 物理化学 物理化学

背景情况:

  • 开发精确的力场对于多功能分子如二醇是具有挑战性的,因为竞争的内部和分子间键.
  • 了解气态与液态中的分子构造对于准确的模拟至关重要.

研究的目的:

  • 为了扩展可转移的异构性Mie (TAMie) 潜力,以建模1,n-二醇.
  • 通过平衡结相互作用,为二醇开发精确的力场参数.

主要方法:

  • 应用了从1-酒精到1,5-二醇和更长的二醇的可转移的异性热性Mie (TAMie) 潜在参数.
  • 参数化分子内二面体能量功能和电荷-电荷相互作用,以平衡键.
  • 利用负担组方法来评估功能组内部和功能组之间的相互作用.

主要成果:

  • 与较长的二醇的实验相位平衡数据达成良好一致.
  • 通过平衡结,成功地复制了1,2-乙二醇和1,3-二醇的实验性横左比.
  • 证明了从1酒精中获得的非结合参数可以在没有进一步精制的情况下应用于二醇.

结论:

  • 扩展的TAMie潜力准确地模拟了二醇,捕获了基本的形状偏好和相位行为.

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  • 开发的力场为模拟多功能分子提供了可靠的工具,这对于理解它们的物理性质至关重要.