相关实验视频

Updated: Jan 16, 2026

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

Published on: April 18, 2019

分解基和多基物质 (PFAS):处理大量的相关电子

Alan E Rask¹, Lee Huntington¹, SungYeon Kim¹

¹SandboxAQ 780 High Street Palo Alto CA 94301 USA rudi.plesch@sandboxaq.com takeshi.yamazaki@sandboxaq.com.

Chemical science

|October 2, 2025

概括

研究人员使用云计算开发了一种增量全配置交互 (iFCI) 方法,以准确解决复杂的分子电子波函数. 这一突破使得对具有挑战性的系统,如和多基物质 (PFAS) 进行了精确的分析.

科学领域:

量子化学是一个量子化学.
计算化学计算化学
材料科学材料科学材料科学

背景情况:

解决精确的多体电子波函数对于准确的分子性质预测至关重要,但由于指数缩放,它在计算上难以处理.
和多基基物质 (PFAS) 是环境相关的,高度相关的系统,需要先进的计算方法进行研究.

研究的目的:

开发一种可处理的方法来解决精确的多体电子波函数.
为了证明这种方法对调查PFAS债券破产的可行性.
为了克服精确量子化学方法的计算障碍.

主要方法:

利用电子相关性 (iFCI) 的增量扩展与云计算相结合.
将多体波函数分解为独立可计算的单位,分布在100万个云 vCPU 中.
应用iFCI来研究大型PFAS分子 perfluorooctanoic酸的键解离.

主要成果:

取得了迄今为止对 perfluorooctanoic 酸最准确的相关能量和电子密度.
iFCI揭示了在PFAS债券解离过程中发生的电子局部化过渡,这种过渡在DFT等标准方法中是错过的.
展示了一种能够处理静态和动态相关性的多项式缩放方法.

结论:

iFCI和云计算的结合克服了精确的电子波函数计算的难以解决的问题.
这种方法为开发PFAS降解协议和选新分子和材料提供了基础.
精确的电子结构计算现在对复杂的,高度相关的系统是可行的.

更多相关视频

Investigating Long-Distance Transport of Perfluoroalkyl Acids in Wheat via a Split-Root Exposure Technique

Investigating Long-Distance Transport of Perfluoroalkyl Acids in Wheat via a Split-Root Exposure Technique

Published on: September 28, 2022

Implementation of a Hyperbolic Vortex Plasma Reactor for the Removal of Micropollutants in Water

Implementation of a Hyperbolic Vortex Plasma Reactor for the Removal of Micropollutants in Water

Published on: July 25, 2025

相关概念视频

ortho–para-Directing Deactivators: Halogens

ortho–para-Directing Deactivators: Halogens

Halogens are ortho–para directors. They are more electronegative than carbon. Therefore, as ring substituents, they can withdraw electrons through the inductive effect and deactivate the aromatic ring towards electrophilic substitution. Halogens also have an electron-donating resonance effect on the ring, which influences the orientation of the incoming electrophile. If an electrophile attacks at the ortho or the para position, the halogen donates electrons and stabilizes the intermediate...

Molecular Shape and Polarity

Molecular Shape and Polarity

Dipole Moment of a Molecule

Halogens

Halogens

Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group.

Electrophilic Aromatic Substitution: Fluorination and Iodination of Benzene

Electrophilic Aromatic Substitution: Fluorination and Iodination of Benzene

Bromination and chlorination of aromatic rings by electrophilic aromatic substitution reactions are easily achieved, but fluorination and iodination are difficult to achieve. Fluorine is so reactive that its reaction with benzene is difficult to control, resulting in poor yields of monofluoroaromatic products. To address this, Selectfluor reagent is used as a fluorine source in which a fluorine atom is bonded to a positively charged nitrogen.

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Radical Formation: Homolysis

Radical Formation: Homolysis

A bond is formed between two atoms by sharing two electrons. When this bond is broken by supplying sufficient energy, either two electrons can be taken up by one atom forming ions by the cleavage called heterolysis, or the two electrons are shared by two atoms, with one each creating radicals by the cleavage called homolysis.