perfluorinated 和分支无表面活性剂在接口的分子相互作用:从一个新的可靠的力场洞察力

Gabriel D Barbosa1, Frederico W Tavares2, Alberto Striolo1

  • 1School of Sustainable Chemical, Biological and Materials Engineering, The University of Oklahoma, Norman, Oklahoma 73019, United States.

概括

研究人员使用ab initio计算开发了精确的力场,用于per-和多基物质 (PFAS). 这一进步有助于理解PFAS的特性,并为各种应用设计更安全的无替代品.

相关概念视频

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

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

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...
44.2K
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.0K
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

Dipole Moment of a Molecule
59.9K
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

20.6K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
33.2K
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory
32.0K