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1.
A preliminary assessment of microstructural and compositional characteristics of two variants of precarbonated and postcarbonated concrete mixes
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The hydration, precarbonation, and postcarbonation microstructural and compositional attributes of 2 variants of concrete were studied using scanning electron microscope, energy dispersive spectroscopy, and X‐ray diffraction techniques. Results obtained showed presence of large number of diffraction peaks indicative of SiO2 as major phase. Higher pH, alkalinity, and absence of effects of carbonation were suggested from the presence of portlandite peaks. Evidence of effect of carbonation was studied through the analysis of the experimental diffraction peaks obtained postexposure to accelerated carbonation in a controlled environment. Presence of all the 3 polymorphs of calcium carbonate (CaCO3) such as aragonite, vaterite, and calcite depending upon the moisture content and the material constituting the concrete sample were envisaged signifying carbonation. Precipitation of these CaCO3 crystals was responsible for depletion of CH as well as calcium–silicate–hydrate, ettringite with the progress of carbonation as suggested by their absence in the X‐ray diffraction diffractograms of the carbonated samples. The crystal structure of the newly formed minerals in both the variants of concrete sample was highly controlled by the stages of carbonation, with development of amorphous CaCO3 (amalgamated with that of calcium hydrates) in early stages of carbonation as well as fully developed rhombohedral CaCO3 crystals in later stages. 相似文献
2.
Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations,Syntheses, Structures,Kinetics, and Catalysis
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Dr. Karl Börjesson Dr. Dušan Ćoso Victor Gray Prof. Dr. Jeffrey C. Grossman Prof. Dr. Jingqi Guan Prof. Dr. Charles B. Harris Dr. Norbert Hertkorn Dr. Zongrui Hou Prof. Dr. Yosuke Kanai Dr. Donghwa Lee Justin P. Lomont Prof. Dr. Arun Majumdar Dr. Steven K. Meier Prof. Dr. Kasper Moth‐Poulsen Dr. Randy L. Myrabo Son C. Nguyen Prof. Dr. Rachel A. Segalman Prof. Dr. Varadharajan Srinivasan Dr. Willam B. Tolman Dr. Nikolai Vinokurov Prof. Dr. K. Peter C. Vollhardt Dr. Timothy W. Weidman 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(47):15587-15604
A study of the scope and limitations of varying the ligand framework around the dinuclear core of FvRu2 in its function as a molecular solar thermal energy storage framework is presented. It includes DFT calculations probing the effect of substituents, other metals, and CO exchange for other ligands on ΔHstorage. Experimentally, the system is shown to be robust in as much as it tolerates a number of variations, except for the identity of the metal and certain substitution patterns. Failures include 1,1′,3,3′‐tetra‐tert‐butyl ( 4 ), 1,2,2′,3′‐tetraphenyl ( 9 ), diiron ( 28 ), diosmium ( 24 ), mixed iron‐ruthenium ( 27 ), dimolybdenum ( 29 ), and ditungsten ( 30 ) derivatives. An extensive screen of potential catalysts for the thermal reversal identified AgNO3–SiO2 as a good candidate, although catalyst decomposition remains a challenge. 相似文献
3.
First-principles calculations were employed to elucidate the origin of adsorption-induced surface stresses in alkanethiolate self-assembled monolayers on an Au(111) surface. Our results suggest a mechanism that accounts for the huge relief of the tensile stress compared to the bare surface in terms of a local rearrangement of surface Au atoms accompanying charge removal from the surface towards the Au-S bond. A purely interadsorbate interaction model is shown to be inconsistent with the anisotropy and the magnitude of the calculated stress. 相似文献
4.
Anu Pradeep Ramkumar Varadharajan Vaidhyanathan Ramamurthy 《Photochemistry and photobiology》2023,99(2):624-636
With the desire to develop a sustainable green method to store and release solar energy via a chemical reaction, we have examined the well-investigated norbornadiene-quadricyclane (NBD-QC) system in water. In this context, we have employed octa acid (OA) as the host that forms a capsule in water. According to 1H NMR spectra and diffusion constants, OA forms a stable 2:2 complex with both NBD and QC and 1:1:2 mixed complex in the presence of equal amounts of both NBD and QC. The photoconversion of NBD to QC within the OA capsule is clean without side reactions. In this case, OA itself acts as a triplet sensitizer. Recognizing the disadvantage of this supramolecular approach, in the future we plan to look for visible light absorbing sensitizers to perform this conversion. The reverse reaction (QC to NBD) is achieved via electron transfer process with methylene blue as the sensitizer. This reverse reaction is also clean, and no side products were detected. The preliminary results reported here provide “proof of principle” for combining green, sustainable and supramolecular chemistries in the context of solar energy capture and release. 相似文献
5.
Matt Berlin Jesse Allen Varadharajan Kailasam David Rosenberg Edward Rosenberg 《应用有机金属化学》2011,25(7):530-536
Rice hull ash (RHA) was converted to amorphous silica gel using a modified version of published literature procedures. The gels were characterized by a comparison of their Cross Polarization Magic Angle Spinning 29Si NMR and scanning electron microscopy images with commercial silica gels. The resulting gels were silanized with a 7.5:1 mixture of methyltrichlorosilane and chloropropyltrichlorosilane and then reacted with poly(allylamine) (PAA) to produce the silica polyamine composite (SPC) BP‐1. The BP‐1 was then further modified with pyridine‐2‐carboxaldehyde to form the copper‐selective SPC, CuSelect. This procedure follows that used to produce the commercialized version of these composite materials from commercially available amorphous silica gels. The composites were characterized by solid‐state NMR techniques, elemental analysis, SEM, porosimetry and metal ion capacity and selectivity. The overall goal of the project was to determine the feasibility of using RHA to make SPC. The observed strengths and weaknesses of this approach are discussed. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
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7.
Varadharajan Ranganathan 《Journal of Non》2008,354(30):3567-3571
Yttrium silicate glasses and glass-ceramics were prepared by the sol-gel process. Yttrium nitrate was added to tetraethyl orthosilicate in amounts representing between 0.2 and 20 mol%, as well as amounts corresponding to the disilicate composition. Some samples were doped with erbium acetate. The solutions underwent gellation in 2-7 days and were dried for 2 weeks. Differential thermal analysis was used to design a multi-step heat treatment to 1000 °C to densify samples to transparent or translucent monoliths. Above 1000 °C, samples crystallized to yttrium disilicate and cristobalite. Phase separation before crystallization influenced the formation of the crystal phases. 相似文献
8.
Munusamy Gnanasekaran Mani Rajaboopathi Varadharajan Krishnakumar Narasimhan Surumbarkuzhali Munusamy Chitharaj Chandrasekaran Boopathy 《Research on Chemical Intermediates》2020,46(1):715-736
Research on Chemical Intermediates - The unique characteristics of metal–organic frameworks such as structural tunability, high surface area, low density, and tailored porosity have made this... 相似文献
9.
Dr. Manish Kumar Dr. Simone Piccinin Prof. Varadharajan Srinivasan 《Chemphyschem》2022,23(14):e202200085
Water oxidation activity of pristine NiOOH is greatly enhanced by doping it with Fe. However, the precise role of Fe is still being debated. Using a first-principles DFT+U approach, we investigate the direct and indirect roles of Fe in enhancing the oxygen evolution reaction (OER) activity of NiOOH monolayers. Considering two Mars-Van-Krevelen mechanisms of OER based on the source of O−O bond formation, we show that a mechanism involving the coupling of lattice oxygen is generally more favorable than water nucleophilic attack on lattice oxygen. On doping with Fe, the overpotential of NiOOH is reduced by 0.33 V, in excellent agreement with experimental findings. Introducing Fe at active sites results in different potential determining steps (PDS) in the two mechanisms. The Ni sites in pristine and Fe-doped NiOOH have the same PDS regardless of the mechanism. The Fe sites not only have the lowest overpotential but also decrease the overpotential for Ni sites. 相似文献
10.
Recent neutron Compton scattering experiments have detected the proton momentum distribution in water. The theoretical calculation of this property can be carried out via "open" path integral expressions. In this work, present an extension of the staging path integral molecular dynamics method, which is then employed to calculate the proton momentum distributions of water in the solid, liquid, and supercritical phases. We utilize a flexible, single point charge empirical force field to model the system's interactions. The calculated momentum distributions depict both agreement and discrepancies with experiment. The differences may be explained by the deviation of the force field from the true interactions. These distributions provide an abundance of information about the environment and interactions surrounding the proton. 相似文献