scholarly journals Detailed investigations of the influence of catalyst packing porosity on the performance of THAI-CAPRI process for in situ catalytic upgrading of heavy oil and bitumen

2021 ◽  
Author(s):  
Muhammad Rabiu Ado
Keyword(s):  
Oil Production ◽  
Accessible Surface Area ◽  
Mitigation Strategies ◽  
Catalytic Reactions ◽  
Heavy Oils ◽  
World Energy ◽  
Catalyst Life ◽  
Free Transition ◽  
Accessible Surface

AbstractHeavy oils and bitumen are indispensable resources for a turbulent-free transition to a decarbonized global energy and economic system. This is because according to the analysis of the International Energy Agency’s 2020 estimates, the world requires up to 770 billion barrels of oil from now to year 2040. However, BP’s 2020 statistical review of world energy has shown that the global total reserves of the cheap-to-produce conventional oil are roughly only 520.2 billion barrels. This implies that the huge reserves of the practically unexploited difficult-and-costly-to-upgrade-and-produce heavy oils and bitumen must be immediately developed using advanced upgrading and extraction technologies which have greener credentials. Furthermore, in accordance with climate change mitigation strategies and to efficiently develop the heavy oils and bitumen resources, producers would like to maximize their upgrading within the reservoirs by using energy-efficient and environmentally friendly technologies such as the yet-to-be-fully-understood THAI-CAPRI process. The THAI-CAPRI process uses in situ combustion and in situ catalytic reactions to produce high-quality oil from heavy oils and bitumen reservoirs. However, prolonging catalyst life and effectiveness and maximizing catalytic reactions are a major challenge in the THAI-CAPRI process. Therefore, in this work, the first ever-detailed investigations of the effects of alumina-supported cobalt oxide–molybdenum oxide (CoMo/γ-Al2O3) catalyst packing porosity on the performance of the THAI-CAPRI process are performed through numerical simulations using CMG STARS. The key findings in this study include: the larger the catalyst packing porosity, the higher the accessible surface area for the mobilized oil to reach the inner coke-uncoated catalysts and thus the higher the API gravity and quality of the produced oil, which clearly indicated that sulphur and nitrogen heteroatoms were catalytically removed and replaced with hydrogen. Over the 290 min of combustion period, slightly more oil (i.e. an additional 0.43% oil originally in place (OOIP)) is recovered in the model which has the higher catalyst packing porosity. In other words, there is a cumulative oil production of 2330 cm3 when the catalyst packing porosity is 56% versus a cumulative oil production of 2300 cm3 in the model whose catalyst packing porosity is 45%. The larger the catalyst packing porosity, the lower the mass and thus cost of the catalyst required per m3 of annular space around the horizontal producer well. The peak temperature and the very small amount of produced oxygen are only marginally affected by the catalyst packing porosity, thereby implying that the extents of the combustion and thermal cracking reactions are respectively the same in both models. Thus, the higher upgrading achieved in the model whose catalyst packing porosity is 56% is purely due to the fact that the extent of the catalytic reactions in the model is larger than those in the model whose catalyst packing porosity is 45%.

scholarly journals Use of two vertical injectors in place of a horizontal injector to improve the efficiency and stability of THAI in situ combustion process for producing heavy oils

2021 ◽  
Author(s):  
Muhammad Rabiu Ado
Keyword(s):  
Oil Recovery ◽  
Combustion Front ◽  
Combustion Process ◽  
Oil Production ◽  
Steam Injection ◽  
Electrical Heating ◽  
Heavy Oils ◽  
In Situ Combustion ◽  
Start Up

AbstractThe current commercial technologies used to produce heavy oils and bitumen are carbon-, energy-, and wastewater-intensive. These make them to be out of line with the global efforts of decarbonisation. Alternative processes such as the toe-to-heel air injection (THAI) that works as an in situ combustion process that uses horizontal producer well to recover partially upgraded oil from heavy oils and bitumen reservoirs are needed. However, THAI is yet to be technically and economically well proven despite pilot and semi-commercial operations. Some studies concluded using field data that THAI is a low-oil-production-rate process. However, no study has thoroughly investigated the simultaneous effects of start-up methods and wells configuration on both the short and long terms stability, sustainability, and profitability of the process. Using THAI validated model, three models having a horizontal producer well arranged in staggered line drive with the injector wells are simulated using CMG STARS. Model A has two vertical injectors via which steam was used for pre-ignition heating, and models B and C each has a horizontal injector via which electrical heater and steam were respectively used for pre-ignition heating. It is found that during start-up, ultimately, steam injection instead of electrical heating should be used for the pre-ignition heating. Clearly, it is shown that model A has higher oil production rates after the increase in air flux and also has a higher cumulative oil recovery of 2350 cm3 which is greater than those of models B and C by 9.6% and 4.3% respectively. Thus, it can be concluded that for long-term projects, model A settings and wells configuration should be used. Although it is now discovered that the peak temperature cannot in all settings tell how healthy a combustion front is, it has revealed that model A does indeed have far more stable, safer, and efficient combustion front burning quality and propagation due to the maintenance of very high peak temperatures of mostly greater than 600 °C and very low concentrations of produced oxygen of lower than 0.4 mol% compared to up to 2.75 mol% in model C and 1 mol% in model B. Conclusively, since drilling of, and achieving uniform air distribution in horizontal injector (HI) well in actual field reservoir are costly and impracticable at the moment, and that electrical heating will require unphysically long time before mobilised fluids reach the HP well as heat transfer is mainly by conduction, these findings have shown decisively that the easy-and-cheaper-to-drill two vertical injector wells configured in a staggered line drive pattern with the horizontal producer should be used, and steam is thus to be used for pre-ignition heating.

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

2019 ◽  
Author(s):  
David Wright ◽  
Fouad Husseini ◽  
Shunzhou Wan ◽  
Christophe Meyer ◽  
Herman Van Vlijmen ◽  
...  
Keyword(s):  
Free Energy ◽  
Surface Area ◽  
Binding Free Energy ◽  
Normal Mode Analysis ◽  
Binding Mode ◽  
Accessible Surface Area ◽  
Solvent Accessible Surface Area ◽  
Mode Analysis ◽  
Energy Calculation ◽  
Accessible Surface

<div>Here, we evaluate the performance of our range of ensemble simulation based binding free energy calculation protocols, called ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) for use in fragment based drug design scenarios. ESMACS is designed to generate reproducible binding affinity predictions from the widely used molecular mechanics Poisson-Boltzmann surface area (MMPBSA) approach. We study ligands designed to target two binding pockets in the lactate dehydogenase A target protein, which vary in size, charge and binding mode. When comparing to experimental results, we obtain excellent statistical rankings across this highly diverse set of ligands. In addition, we investigate three approaches to account for entropic contributions not captured by standard MMPBSA calculations: (1) normal mode analysis, (2) weighted solvent accessible surface area (WSAS) and (3) variational entropy. </div>

scholarly journals An automated protocol for modelling peptide substrates to proteases

2020 ◽  
Vol 21 (1) ◽  
Author(s):  
Rodrigo Ochoa ◽  
Mikhail Magnitov ◽  
Roman A. Laskowski ◽  
Pilar Cossio ◽  
Janet M. Thornton
Keyword(s):  
Substrate Recognition ◽  
Accessible Surface Area ◽  
Conformational Sampling ◽  
Structural Determinants ◽  
Peptide Substrates ◽  
The Family ◽  
Protease Substrate ◽  
Peptide Complexes ◽  
Accessible Surface ◽  
Automated Protocol

Abstract Background Proteases are key drivers in many biological processes, in part due to their specificity towards their substrates. However, depending on the family and molecular function, they can also display substrate promiscuity which can also be essential. Databases compiling specificity matrices derived from experimental assays have provided valuable insights into protease substrate recognition. Despite this, there are still gaps in our knowledge of the structural determinants. Here, we compile a set of protease crystal structures with bound peptide-like ligands to create a protocol for modelling substrates bound to protease structures, and for studying observables associated to the binding recognition. Results As an application, we modelled a subset of protease–peptide complexes for which experimental cleavage data are available to compare with informational entropies obtained from protease–specificity matrices. The modelled complexes were subjected to conformational sampling using the Backrub method in Rosetta, and multiple observables from the simulations were calculated and compared per peptide position. We found that some of the calculated structural observables, such as the relative accessible surface area and the interaction energy, can help characterize a protease’s substrate recognition, giving insights for the potential prediction of novel substrates by combining additional approaches. Conclusion Overall, our approach provides a repository of protease structures with annotated data, and an open source computational protocol to reproduce the modelling and dynamic analysis of the protease–peptide complexes.

The electron-transfer intermediates of the oxygen evolution reaction (OER) as polarons by in situ spectroscopy

2021 ◽  
Author(s):  
Hanna Lyle ◽  
Suryansh Singh ◽  
Michael Paolino ◽  
Ilya Vinogradov ◽  
Tanja Cuk
Keyword(s):  
Electron Transfer ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Catalytic Reactions ◽  
In Situ Spectroscopy ◽  
Chemical Bonds

The conversion of diffusive forms of energy (electrical and light) into short, compact chemical bonds by catalytic reactions regularly involves moving a carrier from an environment that favors delocalization to one that favors localization.

scholarly journals Simultaneous lipid biosynthesis and recovery for oleaginous yeast Yarrowia lipolytica

2019 ◽  
Vol 12 (1) ◽  
Author(s):  
Pratik Prashant Pawar ◽  
Annamma Anil Odaneth ◽  
Rajeshkumar Natwarlal Vadgama ◽  
Arvind Mallinath Lali
Keyword(s):  
Yarrowia Lipolytica ◽  
Oil Recovery ◽  
Oleaginous Yeast ◽  
Fermentation Broth ◽  
Continuous Production ◽  
Oil Production ◽  
Biofuel Production ◽  
Oil Yield ◽  
Microbial Oil

Abstract Background Recent trends in bioprocessing have underlined the significance of lignocellulosic biomass conversions for biofuel production. These conversions demand at least 90% energy upgradation of cellulosic sugars to generate renewable drop-in biofuel precursors (Heff/C ~ 2). Chemical methods fail to achieve this without substantial loss of carbon; whereas, oleaginous biological systems propose a greener upgradation route by producing oil from sugars with 30% theoretical yields. However, these oleaginous systems cannot compete with the commercial volumes of vegetable oils in terms of overall oil yields and productivities. One of the significant challenges in the commercial exploitation of these microbial oils lies in the inefficient recovery of the produced oil. This issue has been addressed using highly selective oil capturing agents (OCA), which allow a concomitant microbial oil production and in situ oil recovery process. Results Adsorbent-based oil capturing agents were employed for simultaneous in situ oil recovery in the fermentative production broths. Yarrowia lipolytica, a model oleaginous yeast, was milked incessantly for oil production over 380 h in a media comprising of glucose as a sole carbon and nutrient source. This was achieved by continuous online capture of extracellular oil from the aqueous media and also the cell surface, by fluidizing the fermentation broth over an adsorbent bed of oil capturing agents (OCA). A consistent oil yield of 0.33 g per g of glucose consumed, corresponding to theoretical oil yield over glucose, was achieved using this approach. While the incorporation of the OCA increased the oil content up to 89% with complete substrate consumptions, it also caused an overall process integration. Conclusion The nondisruptive oil capture mediated by an OCA helped in accomplishing a trade-off between microbial oil production and its recovery. This strategy helped in realizing theoretically efficient sugar-to-oil bioconversions in a continuous production process. The process, therefore, endorses a sustainable production of molecular drop-in equivalents through oleaginous yeasts, representing as an absolute microbial oil factory.

In situ loading of well-dispersed silver nanoparticles on nanocrystalline magnesium oxide for real-time monitoring of catalytic reactions by surface enhanced Raman spectroscopy

Nanoscale ◽  
2015 ◽  
Vol 7 (40) ◽  
pp. 16952-16959 ◽  
Author(s):  
Kaige Zhang ◽  
Gongke Li ◽  
Yuling Hu
Keyword(s):  
Raman Spectroscopy ◽  
Surface Enhanced Raman Spectroscopy ◽  
Catalytic Reactions ◽  
Reaction Intermediates ◽  
Reaction Conditions ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Nanocrystalline Magnesium Oxide ◽  
Insight Into

The surface-enhanced Raman spectroscopy (SERS) technique is of great importance for insight into the transient reaction intermediates and mechanistic pathways involved in heterogeneously catalyzed chemical reactions under actual reaction conditions, especially in water.

scholarly journals PAMAM dendrimer: a pH-controlled nanosponge

2017 ◽  
Vol 95 (9) ◽  
pp. 991-998 ◽  
Author(s):  
Prabal K. Maiti
Keyword(s):  
Accessible Surface Area ◽  
Pamam Dendrimer ◽  
Low Ph ◽  
Dynamics Simulation ◽  
Solvent Accessible Surface Area ◽  
Water Molecules ◽  
Accessible Volume ◽  
Accessible Surface ◽  
Solvent Accessible Surface ◽  
Ph Controlled

Using fully atomistic molecular dynamics simulation that are several hundred nanoseconds long, we demonstrate the pH-controlled sponge action of PAMAM dendrimer. We show how at varying pH levels, the PAMAM dendrimer acts as a wet sponge; at neutral or low pH levels, the dendrimer expands noticeably and the interior of the dendrimer opens up to host several hundreds to thousands of water molecules depending on the generation number. Increasing the pH (i.e., going from low pH to high pH) leads to the collapse of the dendrimer size, thereby expelling the inner water, which mimics the ‘sponge’ action. As the dendrimer size swells up at a neutral pH or low pH due to the electrostatic repulsion between the primary and tertiary amines that are protonated at this pH, there is dramatic increase in the available solvent accessible surface area (SASA), as well as solvent accessible volume (SAV).

57Fe Mössbauer Spectroscopic Study of the Geometrical Effects In the Catalytic Reactions with Intercalation Compounds

1982 ◽  
Vol 20 ◽  
Author(s):  
P.P. Vaishnava ◽  
P.A. Montano
Keyword(s):  
Ferric Chloride ◽  
Catalytic Reactions ◽  
Fischer Tropsch ◽  
Reaction Conditions ◽  
Intercalated Graphite ◽  
The Third ◽  
Intercalated Compounds ◽  
Catalytic Sites ◽  
Geometrical Effects

ABSTRACTIn situ 57Fe Mössbauer spectra are reported for the first-, higher-stage ferric chloride, and a mixed ferric chloride-potassium chloride intercalated graphite catalysts under reduction and Fischer-Tropsch reaction conditions. The mass spectroscopic measurements reveal a different catalytic selectivity for the three catalysts. The first two catalysts predominantly possess a higher selectivity for methane, whereas the third catalyst has higher selectivity for the formation of propane. The differences are attributed to geometrical effects in the catalytic sites of the intercalated compounds.

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