scholarly journals Nanoporous Membranes for Hydrogen Production: Experimental Studies and Molecular Simulations

2013 ◽  
Author(s):  
Muhammad Sahimi
Keyword(s):  
Hydrogen Production ◽  
Experimental Studies ◽  
Molecular Simulations ◽  
Nanoporous Membranes

scholarly journals Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

Processes ◽  
2018 ◽  
Vol 6 (8) ◽  
pp. 124 ◽  
Author(s):  
Kevin Hinkle ◽  
Xiaoyu Wang ◽  
Xuehong Gu ◽  
Cynthia Jameson ◽  
Sohail Murad
Keyword(s):  
Molecular Modeling ◽  
Temporal Resolution ◽  
High Performance ◽  
Low Cost ◽  
Membrane Surface ◽  
Experimental Studies ◽  
Nanoporous Materials ◽  
Transport Processes ◽  
Zeolite Membrane ◽  
Nanoporous Membranes

In this report we have discussed the important role of molecular modeling, especially the use of the molecular dynamics method, in investigating transport processes in nanoporous materials such as membranes. With the availability of high performance computers, molecular modeling can now be used to study rather complex systems at a fraction of the cost or time requirements of experimental studies. Molecular modeling techniques have the advantage of being able to access spatial and temporal resolution which are difficult to reach in experimental studies. For example, sub-Angstrom level spatial resolution is very accessible as is sub-femtosecond temporal resolution. Due to these advantages, simulation can play two important roles: Firstly because of the increased spatial and temporal resolution, it can help understand phenomena not well understood. As an example, we discuss the study of reverse osmosis processes. Before simulations were used it was thought the separation of water from salt was purely a coulombic phenomenon. However, by applying molecular simulation techniques, it was clearly demonstrated that the solvation of ions made the separation in effect a steric separation and it was the flux which was strongly affected by the coulombic interactions between water and the membrane surface. Additionally, because of their relatively low cost and quick turnaround (by using multiple processor systems now increasingly available) simulations can be a useful screening tool to identify membranes for a potential application. To this end, we have described our studies in determining the most suitable zeolite membrane for redox flow battery applications. As computing facilities become more widely available and new computational methods are developed, we believe molecular modeling will become a key tool in the study of transport processes in nanoporous materials.

scholarly journals Sunlight-driven photocatalytic hydrogen production from water using metal-doped strontium titanate perovskite

2020 ◽  
Author(s):  
Pushkal Sharma ◽  
Cheng-Ting Lee ◽  
Jeffrey Chi-Sheng Wu
Keyword(s):  
Hydrogen Production ◽  
Water Splitting ◽  
Strontium Titanate ◽  
Experimental Studies ◽  
Light Response ◽  
Theoretical Studies ◽  
Photocatalytic Water Splitting ◽  
Visible Light Response ◽  
Sacrificial Agent ◽  
Metal Doped

<div>The effects of various metal dopants on the photocatalytic water splitting activity of SrTiO<sub>3</sub> -based photocatalysts were investigated using experimental studies. The SrTiO<sub>3</sub>:Rh (1%) has been found to give the best efficiency in water splitting out of the various metal-doped samples studied. However, the same host doped with other metal dopants such as Fe, V, Ga, and Sb leads to negligible hydrogen evolution even when at least Fe has a better visible light response. Our results accompanied by previously conducted theoretical studies by our group explain the high photocatalytic water splitting activity of Rh doped SrTiO<sub>3 </sub>. Furthermore, the effects of the amount of catalyst, the proportion of sacrificial agent and pH were studied for the SrTiO<sub>3</sub>:Rh (1 mol%) along with studying its activity with seawater.</div>

Process Modelling, Thermodynamic Analysis and Optimization of Dry Reforming, Partial Oxidation and Auto-Thermal Methane Reforming for Hydrogen and Syngas production

2015 ◽  
Vol 10 (4) ◽  
pp. 211-220 ◽  
Author(s):  
Bamidele V. Ayodele ◽  
Chin Kui Cheng
Keyword(s):  
Hydrogen Production ◽  
Thermodynamic Analysis ◽  
Partial Oxidation ◽  
Desirability Function ◽  
Experimental Studies ◽  
Dry Reforming ◽  
Process Modelling ◽  
Syngas Production ◽  
Aspen Hysys ◽  
Partial Oxidation Reforming

Abstract In this work, process modelling, thermodynamic analysis and optimization of stand-alone dry and partial oxidation reforming of methane as well as, the auto-thermal reforming processes were investigated. Firstly, flowsheet models were developed for both the stand-alone systems and auto-thermal reforming process using ASPEN HYSYS®. Furthermore, thermodynamic studies were conducted for the stand-alone and auto-thermal reforming processes for temperatures range of 200–1000°C and pressure range of 1–3 bar using Gibbs free energy minimization methods which was also performed using ASPEN HYSYS®. The simulation of the auto-thermal reforming process was also performed at 20 bar to mimic industrial process. Process parameters were optimized in the combined reforming process for hydrogen production using desirability function. The simulation results show that 84.60 kg/h, 62.08 kg/h and 154.7 kg/h of syngas were produced from 144 kg/h, 113 kg/h and 211 kg/h of the gas fed into the Gibbs reactor at CH4/CO2/O2 ratio 1:1:1 for the stand-alone dry reforming, partial oxidation reforming and auto-thermal processes respectively. Equilibrium conversion of CH4, CO2, O2 were thermodynamically favoured between 400 and 800°C with highest conversions of 100%, 95.9% and 86.7% for O2, CO2 and CH4 respectively. Highest yield of 99% for H2 and 40% for CO at 800°C was obtained. The optimum conditions for hydrogen production were obtained at CH4/CO2, CH4/O2 ratios of 0.634, 0.454 and temperature of 800°C respectively. The results obtained in this study corroborate experimental studies conducted on auto-thermal reforming of methane for hydrogen and syngas production.

scholarly journals Application of MD Simulations to Predict Membrane Properties of MOFs

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Elda Adatoz ◽  
Seda Keskin
Keyword(s):  
Metal Organic Frameworks ◽  
Experimental Studies ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Research Field ◽  
Computational Approach ◽  
Membrane Properties ◽  
Important Research ◽  
Zeolite Membranes ◽  
Metal Organic

Metal organic frameworks (MOFs) are a new group of nanomaterials that have been widely examined for various chemical applications. Gas separation using MOF membranes has become an increasingly important research field in the last years. Several experimental studies have shown that thin-film MOF membranes can outperform well known polymer and zeolite membranes due to their higher gas permeances and selectivities. Given the very large number of available MOF materials, it is impractical to fabricate and test the performance of every single MOF membrane using purely experimental techniques. In this study, we used molecular simulations, Monte Carlo and Molecular Dynamics, to estimate both single-gas and mixture permeances of MOF membranes. Predictions of molecular simulations were compared with the experimental gas permeance data of MOF membranes in order to validate the accuracy of our computational approach. Results show that computational methodology that we described in this work can be used to accurately estimate membrane properties of MOFs prior to extensive experimental efforts.

Experimental studies and modeling of advanced alkaline water electrolyser with porous nickel electrodes for hydrogen production

2017 ◽  
Vol 42 (17) ◽  
pp. 12094-12103 ◽  
Author(s):  
K.C. Sandeep ◽  
Sachin Kamath ◽  
Krunal Mistry ◽  
Ashok Kumar M ◽  
S.K. Bhattacharya ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Experimental Studies ◽  
Porous Nickel ◽  
Alkaline Water ◽  
Nickel Electrodes ◽  
Water Electrolyser

Experimental studies of a hybrid adsorbent-membrane reactor (HAMR) system for hydrogen production

2007 ◽  
Vol 62 (15) ◽  
pp. 4126-4137 ◽  
Author(s):  
Aadesh Harale ◽  
Hyun Tac Hwang ◽  
Paul K.T. Liu ◽  
Muhammad Sahimi ◽  
Theodore T. Tsotsis
Keyword(s):  
Hydrogen Production ◽  
Membrane Reactor ◽  
Experimental Studies
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