利用元启发学来揭示多层石墨烯中水的封闭性
Megha Rajeevan1, Rotti Srinivasamurthy Swathi1
1School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM), Thiruvananthapuram 695 551, India. swathi@iisertvm.ac.in.
粒子群集优化 (PSO) 有效地模拟了水集群在图形体 (GYs) 中的限制. 孔径大小决定了水的排列,从γ-GY-2中的单层到γ-GY-3中的单个文件和γ-GY-4中的集群.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 纳米技术 纳米技术
背景情况:
- 全球优化对于理解纳米结构中的原子/分子限制至关重要.
- 由于计算成本高,复杂的化学系统需要随机的全球优化技术.
研究的目的:
- 通过粒子群优化 (PSO) 来研究单层和多层石墨烯 (γ-GY-2, γ-GY-3, γ-GY-4) 中的水集束限制.
- 探索石墨烯孔径大小和结构特征对水分子排列的影响.
主要方法:
- 利用粒子群集优化 (PSO),一种群集智能技术,用于全球优化.
- 在水分子中使用TIP4P模型.
- 应用了优化改进的列纳德-斯和异构Hod的间层电位,用于非静电相互作用.
- 使用了Coulombic潜力用于石墨烯和水之间的静电相互作用.
主要成果:
- 石墨烯孔隙大小对于多层结构中的水集束限制至关重要.
- γ-GY-2容纳水作为一个单层之间的层的大集群.
- γ-GY-3 展示了单档水封闭.
- γ-GY-4,具有最大的孔隙,允许水分子在道内聚集.
结论:
- 在模拟石墨烯纳米结构中的水封闭方面,PSO是有效的.
- 石墨烯孔径大小和结构扭曲显著影响水群的行为.
- 准确的经验配方对于在扭曲的多层图形中进行水运输的大规模模拟至关重要.
更多相关视频
09:39Proof-of-Concept for Gas-Entrapping Membranes Derived from Water-Loving SiO2/Si/SiO2 Wafers for Green Desalination
Published on: March 1, 2020
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
相关概念视频
Uniform Depth Channel Flow: Problem Solving
Alkynes to Aldehydes and Ketones: Acid-Catalyzed Hydration
Analogous to alkenes, alkynes also undergo acid-catalyzed hydration. While the addition of water to an alkene gives an alcohol, hydration of alkynes produces different products such as aldehydes and ketones.
Collisions in Multiple Dimensions: Problem Solving
A small car of mass 1,200 kg traveling east at 60 km/h collides at an intersection with a truck of mass 3,000 kg traveling due north at 40 km/h. The two vehicles are locked together. What is the...
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
Design Example: Analyzing Capacity Contours for Flood Risk Assessment
Heuristics
People often rely on heuristics when faced with an overload of information, limited time, low importance of the decision, limited information, or when a heuristic readily comes to mind. For...
