通过结合分子模拟和机器学习来推进CH4/H2与共价有机框架的分离
Gokhan Onder Aksu1, Seda Keskin1
1Department of Chemical and Biological Engineering, Koc University Rumelifeneri Yolu, Sariyer 34450 Istanbul Turkey skeskin@ku.edu.tr +90 212 338 1362.
概括
本研究介绍了一种使用机器学习的计算方法,用于发现新的COF材料,以有效地分离甲/. 该方法加速了用于气体分离应用的高性能吸附剂的识别.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 甲/ (CH 4 /H 2) 分离对于天然气净化和能源至关重要.
- 现有的吸附剂,如金属有机框架 (MOF),在性能和发现方面存在局限性.
- 共价有机框架 (COF) 是有前途的,但需要有效的选方法.
研究的目的:
- 开发和应用高通量计算选方法与机器学习 (ML) 结合,用于识别CH4 /H 2分离的最佳COF.
- 为了评估合成和假设的COF (hypoCOFs) 它们基于吸附的分离能力.
- 加速发现与现有吸附剂相比性能优越的新型COF材料.
主要方法:
- 大法典蒙特卡罗 (GCMC) 模拟用于研究在压力波动吸附 (PSA) 和真空波动吸附 (VSA) 条件下的59,840个合成和假设的COF中CH4 / H2混合物的吸附.
- 基于模拟结果开发了机器学习模型,以预测剩余假设材料的CH 4 /H 2吸附特性.
- 分析了高性能COF的结构和化学特性,以指导寻找新材料.
主要成果:
- 该研究选了597种合成的COF和7737种假设的COF,确定了具有高CH4选择性和工作能力的最佳候选者.
- 性能最高的假设COF显示了CH4的选择性和工作能力超过合成COF和MOF.
- 机器学习模型在几秒钟内准确预测了COF分离性能,大大降低了计算成本.
结论:
- 拟议的计算方法准确有效地评估COF材料的CH4 / H2分离.
- 这种方法显著加快了设计和发现新的高性能COF吸附剂的实验努力.
- 该研究揭示了COF在先进气体分离技术中的潜力.
更多相关视频
12:05Preparation of Hydrophobic Metal-Organic Frameworks via Plasma Enhanced Chemical Vapor Deposition of Perfluoroalkanes for the Removal of Ammonia
Published on: October 10, 2013
15.5K
07:45Electrophoretic Crystallization of Ultrathin High-performance Metal-organic Framework Membranes
Published on: August 16, 2018
10.0K
相关概念视频
Predicting Molecular Geometry
34.5K
VSEPR Theory for Determination of Electron Pair Geometries
34.5K
Molecular Models
38.7K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.7K
Hybridization of Atomic Orbitals I
47.4K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
47.4K
Molecular Geometry and Dipole Moments
13.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.1K
Conformations of Ethane and Propane
14.1K
In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
14.1K
