A5053924750- Membrane Separation Technologies
- Membrane Separation and Gas Transport
- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- Membrane-based Ion Separation Techniques
- Surface Modification and Superhydrophobicity
- Covalent Organic Framework Applications
- Graphene research and applications
- Textile materials and evaluations
- Nanopore and Nanochannel Transport Studies
- Fuel Cells and Related Materials
- Ionic liquids properties and applications
- Advanced Cellulose Research Studies
- Enhanced Oil Recovery Techniques
- Aerosol Filtration and Electrostatic Precipitation
- Lignin and Wood Chemistry
- Biofuel production and bioconversion
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Hydrocarbon exploration and reservoir analysis
- Spacecraft and Cryogenic Technologies
- Carbon Dioxide Capture Technologies
- Methane Hydrates and Related Phenomena
- Surfactants and Colloidal Systems
- Advancements in Transdermal Drug Delivery
Agency for Science, Technology and Research
2019-2025
Institute of Chemical and Engineering Sciences
2019-2021
Birla Institute of Technology and Science, Pilani - Goa Campus
2020
National University of Singapore
2011-2019
Museum of the Earth
1999-2010
Ithaca College
2004
Cornell University
1978-2002
Abstract It is highly desirable to reduce the membrane thickness in order maximize throughput and break trade-off limitation for membrane-based gas separation. Two-dimensional membranes composed of atomic-thick graphene or oxide nanosheets have transport pathways that are at least three orders magnitude higher than thickness, leading reduced permeation flux impaired separation throughput. Here we present nm-thick molecular sieving porous two-dimensional metal-organic nanosheets. These...
Significance Today, amino acids are primarily manufactured via microbial cultivation processes, which costly, time consuming, and require extensive separations processes. As an alternative, chemocatalytic approaches to produce from renewable feedstocks such as bio-based sugars could offer a rapid potentially more efficient means of acid synthesis, but efforts date have been limited by the development facile chemistry associated catalyst materials selectively α-amino acids. In this work,...
IRMOF-1 supported ionic liquid (IL) membranes are investigated for CO2 capture by atomistic simulation. The ILs consist of identical cation 1-n-butyl-3-methylimidazolium [BMIM]+, but four different anions, namely hexafluorophosphate [PF6]−, tetrafluoroborate [BF4]−, bis(trifluoromethylsulfonyl)imide [Tf2N]−, and thiocyanate [SCN]−. As compared with the cation, anion has a stronger interaction more ordered structure in IRMOF-1. small anions [SCN]− prefer to locate near metal-cluster,...
A composite of ionic liquid [BMIM][PF6] supported on metal–organic framework IRMOF-1 is investigated for CO2 capture by molecular computation. Due to the confinement effect, IL in exhibits an ordered structure as observed from radial distribution functions. The bulky [BMIM]+ cation resides open pore IRMOF-1, whereas small [PF6]− anion prefers locate metal cluster corner and possesses a strong interaction with framework. greater mobility than [PF6]−, which also simulation experimental studies...
A molecular simulation study is reported for water desalination through five zeolitic imidazolate framework (ZIF) membranes, namely ZIF-25, -71, -93, -96, and -97. The ZIFs possess identical rho-topology but differ in functional groups. rejection of salt (NaCl) found to be around 97% 100% the other four ZIFs. permeance ranges from 27 710 kg/(m2·h·bar), about one∼two orders magnitude higher compared with commercial reverse osmosis membranes. Due a larger aperture size da, -96 exhibit much...
Hydrates of CH4/CO2 gas mixture are widely involved in hydrate-based applications, such as separation and exchange exploitation natural hydrate resource; nevertheless, their formation mechanisms remain elusive. In this study, microsecond simulations performed to investigate the nucleation growth mixed hydrates from two-phase systems water mixture. The simulation results show that CH4-occupied small 512 cages initiates a local liquid phase with high concentration, where CO2 CH4 cooperatively...
A computational study is reported for water desalination through 2D covalent–organic framework membranes.
Atomistic simulation is performed to investigate CO2 capture in ionic liquid (IL) membranes supported on metal–organic frameworks (MOFs). The IL considered 1-n-butyl-3-methylimidazolium thiocyanate [BMIM][SCN], while hydrophobic ZIF-71 and hydrophilic Na-rho-ZMOF with the same topology similar pore size are used as supports. [SCN]− anion prefers locate near metal cluster of Na+ ion Na-rho-ZMOF, contrast bulky chainlike [BMIM]+ cation that resides open cage. In both membranes, interacts more...
A molecular simulation study is reported to investigate the role of anti-solvents (water, ethanol, and acetone) in cellulose regeneration from a cellulose/1-n-butyl-3-methylimidazolium acetate ([BMIM][Ac]) mixture. Structural analysis based on radial distribution functions reveals that interaction cellulose–[BMIM][Ac] decreases order acetone > ethanol water, with cellulose–[Ac]− forming smallest number H-bonds water. However, cellulose–cellulose increases reverse (acetone < water), largest...
An atomistic simulation study is reported for seawater pervaporation through five zeolitic imidazolate framework (ZIF) membranes including ZIF-8, -93, -95, -97, and -100. Salt rejection in the ZIFs predicted to be 100%. With largest aperture, ZIF-100 possesses highest water permeability of 5 × 10–4 kg m/(m2 h bar), which substantially higher compared commercial reverse osmosis membranes, as well zeolite graphene oxide membranes. In -97 with similar aperture size, flux governed by...
Cellulose regeneration from a cellulose/ionic liquid (IL) mixture is investigated using molecular simulation. The IL considered 1-n-butyl-3-methylimidazolium acetate ([BMIM][Ac]). Water added as an anti-solvent into the cellulose/[BMIM][Ac] to regenerate cellulose. simulated structural properties demonstrate that cellulose interacts more strongly with anion [Ac]− than cation [BMIM]+. With increasing water concentration, cellulose–[Ac]− interaction strength diminishes. addition of leads...
Molecular simulation and ab initio calculation are performed to investigate CO2 capture in four nitrile (−CN) based ionic liquids (ILs), namely 1-n-butyl-3-methylimidazolium thiocyanate [BMIM][SCN], dicyanamide [BMIM][N(CN)2], tricyanomethane [BMIM][C(CN)3], tetracyanoborate [BMIM][B(CN)4]. In neat ILs, the simulated densities match well with experimental data, cation–anion interaction becomes weaker increasing number of −CN. CO2/IL systems, molecules preferentially located at interface,...
An ionic covalent–organic framework (ICOF-1 containing sp3 hybridized boron anionic centers formed by spiroborate linkage and dimethylammonium ions) is explored as an ion exchanger for the removal of lead (Pb2+) ions from aqueous solution. From molecular simulations, Pb2+ are observed to exchange with nonframework DMA+ in ICOF-1. At a concentration 600 ppm, completely exchanged reside ICOF-1, while dynamic equilibrium It revealed that between governed stronger attraction negatively charged...
Ferulic acid, though used in formulations of skin-care and cosmetic products, suffers from the problems poor stability low aqueous solubility. Encapsulation into nanoparticles can be a viable route to overcome these inherent problems. In this proof-of-concept, we combine experimental studies molecular dynamics (MD) simulations provide insights underlying formation mechanism ferulic acid-loaded lipid based nanoemulsion nanoparticle environment. This experimental-cum-simulation study provides...
Abstract The principle and technique of porometry, the measurable pore structure characteristics, significance measured quantities are reviewed. Advances in porometry their applications considered. Recently developed innovative novel techniques used for also discussed.
Three Co based Zeolitic Imidazolate Frameworks (Co-ZIF-68, -69 and -81) which adopt a GME topology with high porosity have been synthesized. These Co-ZIFs show CO2 (273 K/298 K) uptake compared to their isostructural Zn analogues, has proved experimentally as well by ab initio calculations.
A simulation platform to elucidate the translocation and permeation of an active from a nanoparticle skin was demonstrated.
Two variations of the liquid extrusion technique for pore structure analysis have been analyzed and results obtained using nonwoven materials discussed. Strengths limitations techniques evaluated. The can measure all important characteristics nonwovens without any toxic material or high pressures.