Fan Shi

Bio: Fan Shi is an academic researcher from United States Department of Energy. The author has contributed to research in topics: Sorbent & Adsorption. The author has an hindex of 10, co-authored 23 publications receiving 518 citations. Previous affiliations of Fan Shi include URS Corporation & Leidos.

A Literature Review of CO2, Natural Gas, and Water-Based Fluids for Enhanced Oil Recovery in Unconventional Reservoirs

Abstract: Primary oil recovery from fractured unconventional formations, such as shale or tight sands, is typically less than 10%. The development of an economically viable enhanced oil recovery (EOR) techni...

Activated Carbons for Hydrothermal Decarboxylation of Fatty Acids

Abstract: We converted palmitic and oleic acids to fuel range hydrocarbons using two activated carbons in near- and supercritical water with no H2 added. The main products from palmitic acid were C8−C15n-alkanes. The major products from oleic acid were C12−C17n-alkanes and some C17 olefins. The pseudo-first-order rate constants displayed Arrhenius behavior. The apparent activation energy of 125 kJ/mol for palmitic acid decarboxylation is higher than that observed with a 5% Pt/C catalyst. Nevertheless, these results show that activated carbons possess catalytic activity for the hydrothermal decarboxylation of fatty acids.

Molecular Simulation for Adsorption and Separation of CH4/H2 in Zeolitic Imidazolate Frameworks

Abstract: In this work, the grand canonical Monte Carlo method was employed to study the adsorption and separation characteristics of CH4/H2 on MOF-5 and five zeolitic imidazolate frameworks (ZIFs), including two sodalite (SOD), ZIF-8 and -67, two merlinoite (MER), ZIF-10 and -60, and one DFT, ZIF-3. Simulations show that more CH4 molecules are adsorbed in all frameworks than H2, which is consistent with a higher pure gas isosteric heat of adsorption of CH4 as compared with that of H2. For both gases, adsorbed amounts primarily rely on the physical and chemical parameters of the adsorbent. Results of density distribution profiles and equilibrium snapshots of the ZIFs indicate that the most preferential gas adsorption sites for both CH4 and H2 are the positions near linkers. At high pressures, CH4 begins to fill up in the center of the SOD cage. We also found that the selectivity for CH4 increased with the difference between the isosteric heats of adsorption of CH4 and H2, Δqst, but decreased to some extent due to t...

Selective adsorption of dibenzothiophene by functionalized metal organic framework sorbents

Abstract: The adsorption of organosulfur compounds directly from liquid fuels has potential advantages over hydrodesulfurization processes including higher efficiencies and lower costs. A series of sorbents was prepared by decomposing Mo(CO) 6 onto MOF-5, and evaluated for the selective adsorption of dibenzothiophene from solutions containing i -octane, naphthalene and/or benzene. The resulting materials had Mo loadings up to 20 wt%, surface areas in excess of 1800 m 2 /g and pore size distributions that were very similar to those for the parent MOF-5. Other than features for MOF-5, there was no evidence of crystalline domains larger than 50 nm in the X-ray diffraction patterns, although, Mo(CO) 6 typically decomposes into Mo carbide and/or oxycarbide species under the conditions employed. These materials possessed strong affinities for the adsorption of dibenzothiophene in the absence and presence of the types of aromatic compounds typically found in transportation fuels. Sulfur uptakes at breakthrough approached 0.5 mmol S /g which corresponded to surface coverages of ∼4%. With further development, these materials could be used to remove sulfur from gasoline, diesel and military logistics fuels.

Screening Hofmann Compounds as CO2 Sorbents: Nontraditional Synthetic Route to Over 40 Different Pore-Functionalized and Flexible Pillared Cyanonickelates

Abstract: A simple reaction scheme based on the heterogeneous intercalation of pillaring ligands (HIPLs) provides a convenient method for systematically tuning pore size, pore functionality, and network flex...

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Metal Azolate Frameworks: From Crystal Engineering to Functional Materials

Abstract: 2.1.2. Low Topology/Framework Density 1003 2.1.3. Side Group Directed Superstructures 1003 2.2. Synthesis Considerations 1003 2.3. Special Properties 1004 3. Metal Imidazolate Frameworks 1004 3.1. Chains and Rings 1004 3.2. Zeolitic and Zeolite-like Frameworks 1006 3.2.1. SOD-Type Zinc(II) 2-Methylimidazolate 1007 3.3. Nonporous 4-Connected Networks 1010 3.4. Polyimidazolates 1011 4. Metal Pyrazolate Frameworks 1011 4.1. Clusters and Chains 1011 4.2. 3D Networks Based on Polypyrazolates 1012 5. Metal 1,2,4-Triazolate Frameworks 1014 5.1. Simple 3-Connected Networks 1015 5.2. Quasi-Imidazolates 1018 5.3. With Coordinative Substituents 1019 5.4. With Secondary Counterions and/or Ligands 1021 6. Metal 1,2,3-Triazolate Frameworks 1023 7. Metal Tetrazolate Frameworks 1025 7.1. Univalent Coinage-Metal Tetrazolate Frameworks 1025

Adsorptive separation on metal-organic frameworks in the liquid phase.

Abstract: While much attention of the MOF community has been devoted to adsorption and purification of gases, there is now also a vast body of data on the capability of MOFs to separate and purify liquid mixtures. Initial studies focused on separation of petrochemicals in apolar backgrounds, but the attention has moved now to the separation of complex, e.g. chiral compounds, and to the isolation of biobased compounds from aqueous media. We here give an overview of most of the existing literature, with an accent on separation mechanisms and structure–selectivity relationships.

An evaluation of desulfurization technologies for sulfur removal from liquid fuels

Abstract: Sulfur compounds represent one of the most common impurities present in the crude oil. Sulfur in liquid fuel oil leads directly to the emission of SO2 and sulfate particulate matter (SPM) that endangers public health and community property; and reduces the life of the engine due to corrosion. Furthermore, the sulfur compounds in the exhaust gases of diesel engines can significantly impair the emission control technology designed to meet NOx and SPM emission standards. The research efforts for developing conventional hydrodesulfurization and alternative desulfurization methods such as selective adsorption, biodesulfurization, oxidation/extraction (oxidative desulfurization), etc. for removing these refractory sulfur compounds from petroleum products are on the rise. Research laboratories and refineries are spending huge amounts of money in finding a viable and feasible solution to reduce sulfur to a concentration of less than 10 mg l−1. This paper reviews the current status in detail of various desulphurization techniques being studied worldwide. It presents an overview of novel emerging technologies for ultra-deep desulfurization so as to produce ultra-low-sulfur fuels.