scholarly journals Accelerated Discovery of CH4 Uptake Capacity MOFs using Bayesian Optimization

2021 ◽  
Author(s):  
Eric Taw ◽  
Jeffrey Neaton
Keyword(s):  
Ab Initio ◽  
Material Design ◽  
Bayesian Optimization ◽  
Optimization Approach ◽  
Thermodynamic Quantities ◽  
Uptake Capacity ◽  
Field Methods ◽  
Metal Organic ◽  
Empirical Force Field ◽  
Ch4 Uptake

High-throughput computational studies for discovery of metal-organic frameworks (MOFs) for separations and storage applications are often limited by the costs of computing thermodynamic quantities, with recent studies reliant ab initio results for a narrow selection of MOFs and empirical force-field methods for larger selections. Here, we conduct a proof-of-concept study using Bayesian optimization on CH4 uptake capacity of hypothetical MOFs for an existing dataset (Wilmer et al, Nature Chem. 2012, 4, 83). We show that less than 0.1% of the database needs to be screened with our Bayesian optimization approach to recover the top candidate MOFs. This opens the possibility of efficient screening of MOF databases using accurate ab-initio calculations for future adsorption studies on a minimal subset of MOFs. Furthermore, Bayesian optimization and the surrogate model presented here can offer interpretable material design insights and our framework will be applicable in the context of other target properties.

Adsorption Characteristics of Modified MiL-101(Cr) for Gas (Mainly CH4) Storage Applications

2015 ◽  
Author(s):  
How Wei Benjamin Teo ◽  
Anutosh Chakraborty ◽  
Kim Tiow Ooi
Keyword(s):  
Natural Gas ◽  
X Ray Diffraction ◽  
Uptake Capacity ◽  
N2 Adsorption ◽  
Thermo Gravimetric ◽  
X Ray ◽  
Thermo Gravimetric Analyzer ◽  
Metal Organic ◽  
Ch4 Uptake

As promising material for gas storage applications, MIL-101(Cr) can further be modified by doping with alkali metal (Li+, Na+, K+) ions. However, the doping concentration should be optimized below 10% to improve the methane adsorption. This article presents (i) the synthesis of MIL-101 (Cr) Metal Organic Frameworks, (ii) the characterization of the proposed doped adsorbent materials by X-ray Diffraction, Scanning Electron Microscopy, N2 Adsorption, Thermo-Gravimetric Analyzer, and (iii) the measurements of methane uptakes for the temperatures ranging from 125 K to 303 K and pressures up to 10 bar. It is found that the Na+ doped MIL-101(Cr) exhibits CH4 uptake capacity of (i) 295 cm3/cm3 at 10 bar and 160 K and (ii) 95 cm3/cm3 at 10 bar at 298 K. This information is important to design adsorbed natural gas (ANG) storage tank under ANG-LNG (liquefied natural gas) coupling conditions.

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

Solvent-Free Powder Synthesis and MOF-CVD Thin Films of the Mesoporous Metal-Organic Framework MAF-6

2019 ◽  
Author(s):  
Timothée Stassin ◽  
Ivo Stassen ◽  
Joao Marreiros ◽  
Alexander John Cruz ◽  
Rhea Verbeke ◽  
...  
Keyword(s):  
Vapor Phase ◽  
Metal Organic Framework ◽  
Chemical Vapor ◽  
Uptake Capacity ◽  
Powder Synthesis ◽  
Crystalline Films ◽  
Metal Organic ◽  
Mesoporous Metal ◽  
First Time ◽  
Organic Framework

A simple solvent- and catalyst-free method is presented for the synthesis of the mesoporous metal-organic framework (MOF) MAF-6 (RHO-Zn(eIm)2) based on the reaction of ZnO with 2-ethylimidazole vapor at temperatures ≤ 100 °C. By translating this method to a chemical vapor deposition (CVD) protocol, mesoporous crystalline films could be deposited for the first time entirely from the vapor phase. A combination of PALS and Kr physisorption measurements confirmed the porosity of these MOF-CVD films and the size of the MAF-6 supercages (diam. ~2 nm), in close agreement with powder data and calculations. MAF-6 powders and films were further characterized by XRD, TGA, SEM, FTIR, PDF and EXAFS. The exceptional uptake capacity of the mesoporous MAF-6 in comparison to the microporous ZIF-8 is demonstrated by vapor-phase loading of a molecule larger than the ZIF-8 windows.

scholarly journals Strategies for Improving Optimal Positioning of Quality Sensors in Urban Drainage Systems for Non-Conservative Contaminants

Water ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 934
Author(s):  
Mariacrocetta Sambito ◽  
Gabriele Freni
Keyword(s):  
Treatment Plant ◽  
Optimal Solution ◽  
Monitoring Network ◽  
Computational Effort ◽  
Bayesian Optimization ◽  
Urban Drainage ◽  
Optimization Approach ◽  
Sensor Location ◽  
Contamination Source ◽  
Monitoring Point

In the urban drainage sector, the problem of polluting discharges in sewers may act on the proper functioning of the sewer system, on the wastewater treatment plant reliability and on the receiving water body preservation. Therefore, the implementation of a chemical monitoring network is necessary to promptly detect and contain the event of contamination. Sensor location is usually an optimization exercise that is based on probabilistic or black-box methods and their efficiency is usually dependent on the initial assumption made on possible eligibility of nodes to become a monitoring point. It is a common practice to establish an initial non-informative assumption by considering all network nodes to have equal possibilities to allocate a sensor. In the present study, such a common approach is compared with different initial strategies to pre-screen eligible nodes as a function of topological and hydraulic information, and non-formal 'grey' information on the most probable locations of the contamination source. Such strategies were previously compared for conservative xenobiotic contaminations and now they are compared for a more difficult identification exercise: the detection of nonconservative immanent contaminants. The strategies are applied to a Bayesian optimization approach that demonstrated to be efficient in contamination source location. The case study is the literature network of the Storm Water Management Model (SWMM) manual, Example 8. The results show that the pre-screening and ‘grey’ information are able to reduce the computational effort needed to obtain the optimal solution or, with equal computational effort, to improve location efficiency. The nature of the contamination is highly relevant, affecting monitoring efficiency, sensor location and computational efforts to reach optimality.

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