Demarcation of reaction effects on laminar burning velocities of diluted syngas–air mixtures at elevated temperatures

Laminar burning velocities of CO₂/N₂ (60%, 70%) diluted H₂/CO/air mixtures were measured at elevated temperatures using the externally heated diverging channel method. The computed burning velocities using the two reaction mechanisms (Davis et al., Proc. Combust. Inst. 2005;30(1):1283–1292; FFCM-1, http://nanoenergy.stanford.edu/ffcm1 ) are compared with the experimentally determined burning velocities. The accuracy of the chemical kinetic mechanisms at high dilution rates and elevated temperatures was investigated for various hydrogen fractions in the fuel composition. The burning velocity is observed to increase at high temperatures due to higher mixture enthalpy. The dilution effect on the variation of laminar burning velocity was stronger for the CO₂ dilution case compared to N₂ dilution. A comparison between the FFCM-1 mechanism and experimental measurements shows an accurate depiction of the reaction chemistry regarding the prediction of laminar burning velocities. The role of third-body reactions and direct inhibiting effect of N₂ and CO₂ molecules on burning velocity of diluted syngas–air mixtures is analyzed in detail. Detailed kinetic analysis revealed that the use of GRI 3.0 collision efficiency factors in the Davis mechanism helps in accurately predicting the burning velocities at elevated temperatures and high CO₂ dilution rates. The thermal effect dominates the reduction in laminar burning velocity for N₂ dilution case. The FFCM-1 mechanism agrees well with the experiments for syngas flames diluted with N₂ compared to the Davis mechanism. The addition of third-body efficiency of N₂ in the FFCM-1 mechanism improved the predictions of laminar burning velocities for the N₂ dilution case.     

Enabling Control over Mechanical Conformity and Luminescence in Molecular Crystals: Interaction Engineering in Action

Molecular crystals of π-conjugated molecules are of great interest as the highly ordered dense packing offers superior charge and exciton transport compared with its amorphous counterparts. However, integration into optoelectronic devices remains a major challenge owing to its inherently brittle nature. Herein, control over the mechanical conformity in single crystals of pyridine-appended thiazolothiazole derivatives is reported by modulating the molecular packing through interaction engineering. Two polymorphs were prepared by achieving control over the thermodynamic/kinetic factors of crystallization; one of the polymorphs exhibits elastic bending whereas the other is brittle. The control over the bending ability was achieved by forming co-crystals with hydrogen/halogen bond donors. A seamless extended crisscross pattern with respect to the bend plane through a ditopic hydrogen-bonding motif showed the highest compliance towards mechanical bending, whereas the co-crystals with a layered crisscross arrangement with segregated layers of co-formers exhibit slightly lower bending conformity. These results update the rationale behind the plastic/elastic bending in molecular crystals. The co-crystals of ditopic halogen bond co-assemblies are particularly appealing for waveguiding applications as the co-crystals blend high mechanical flexibility and luminescence properties. The hydrogen bonded co-crystals are non-emissive in nature owing to excited state proton transfer dynamics. The rationale behind the fluorescence properties of these materials was also established from DFT calculations in a quantum mechanics/molecular mechanics (QM/MM) framework.     

Airborne Acoustic Transmission and Terrain Topography at SAINTGITS Amphitheatre: An Analysis of Outdoor Auditory Perception and Comparison of Contour Plots

The arrangement of natural and physical features on the earth’s surface are a few among the countless items that govern the airborne acoustic transmission at boundary layers. In particular, if the acoustic waves are attributes of live concerts at open-air theatres, without losing the sheen and quality, the audience should certainly receive the unbroken depth of the performance. Hence, at all times, it is advisable to analyse the auditory receptiveness, particularly in all intended recreational spaces. The current pandemic circumstances and the mandated COVID-19 prevention protocols encourage gatherings in naturally ventilated outdoor regions than confined indoors. This work predicts and quantifies the acoustic experience at the naturally carved amphitheatre at SAINTGITS, an autonomous institution at the down South-West of the Indian Subcontinent. The entire recreational space at SAINTGITS AMPHI was separately modelled as a Base case and Advanced case, and were analysed using the acoustic modelling module of EASE Focus, a renowned simulation freeware, which is in strict adherence with the International standards. The variation in loudness received at the nearest and farthest ends of the amphitheatre was between 67 to 80 dB. Though the Zero frequency SPL (Z-weighting) exhibited the loudness in the range of 81 to 85 dB and could maintain a safer auditory level for any human ear, it was confined to a hemispherical region near the sound source. A vertical beam angle of −4.0° was found to be effective throughout. The procedures and analyses will certainly help the future organizers and stakeholders to effectively plan the resources to reap rich acoustic experience at terrain-centric locales. The surface topography and contours were plotted with another set of freeware, the CADMAPPER and the QUIKGRID, to compare terrain gradient with the known data. Furthermore, this interdisciplinary research exhibits the extensive simulation capability of both EASE Focus and QUIKGRID and demonstrates the modelling versatility and deliverable potential of these freeware to benefit the budding architects and researchers.     

Synthesis,characterisation and antibacterial studies of carbon nanoparticle and carbon nanoparticle encapsulated in functionally modified β-cyclodextrin with {5-[4-(dimethylamino) benzylidene]-4-oxo-2-thioxo-1, 3-thiazolidin-3-yl} acetic acid

This paper describes the synthesis of carbon nanoparticle (CNP) from natural sources such as kitchen soot, synthesis of a chromophoric system {5-[4-(dimethylamino) benzylidene]-4-oxo-2-thioxo1, 3-thiazolidin-3-yl} acetic acid and its incorporation into β-cyclodextrin (β-CD) through the esterification of the hydroxyl group with the free carboxyl function of the chromophoric system by DCC coupling. Encapsulation of CNP into functionally modified β-CD system was achieved. Characterisation of the products was undertaken by UV–visible, FT-IR, NMR, fluorescence spectroscopic methods, SEM, TEM and X-ray diffraction methods. Their antibacterial activities were addressed. The antibacterial activity of CNP and functionally modified β-CD-CNP products were tested against various pathogenic bacterial strains such as Streptcoccus haemoliticus (+ve), Staphylococcus aureus (+ve), Klebsiella pneumonia (?ve) and E. coli (MTCC1687) (?ve) by disc diffusion method. The results showed that the CNPs and functionally modified products have good antibacterial activity against selected pathogenic bacterial strains.     

Modular approach to functional hyaluronic acid hydrogels using orthogonal chemical reactions

A modular approach for the synthesis of hyaluronic acid hydrogels using orthogonal chemoselective reactions for subsequent enzymatic decomposition to nanoparticles is described.     

Geometric quantization for proper actions

We first introduce an invariant index for G-equivariant elliptic differential operators on a locally compact manifold M admitting a proper cocompact action of a locally compact group G. It generalizes the Kawasaki index for orbifolds to the case of proper cocompact actions. Our invariant index is used to show that an analog of the Guillemin-Sternberg geometric quantization conjecture holds if M is symplectic with a Hamiltonian action of G that is proper and cocompact. This essentially solves a conjecture of Hochs and Landsman.     

First‐Row Transition‐Metal–Diborane and –Borylene Complexes

A combined experimental and quantum chemical study of Group 7 borane, trimetallic triply bridged borylene and boride complexes has been undertaken. Treatment of [{Cp*CoCl}₂] (Cp*=1,2,3,4,5‐pentamethylcyclopentadienyl) with LiBH₄ ? thf at ?78 °C, followed by room‐temperature reaction with three equivalents of [Mn₂(CO)₁₀] yielded a manganese hexahydridodiborate compound [{(OC)₄Mn}(η⁶‐B₂H₆){Mn(CO)₃}₂(μ‐H)] ( 1 ) and a triply bridged borylene complex [(μ₃‐BH)(Cp*Co)₂(μ‐CO)(μ‐H)₂MnH(CO)₃] ( 2 ). In a similar fashion, [Re₂(CO)₁₀] generated [(μ₃‐BH)(Cp*Co)₂(μ‐CO)(μ‐H)₂ReH(CO)₃] ( 3 ) and [(μ₃‐BH)(Cp*Co)₂(μ‐CO)₂(μ‐H)Co(CO)₃] ( 4 ) in modest yields. In contrast, [Ru₃(CO)₁₂] under similar reaction conditions yielded a heterometallic semi‐interstitial boride cluster [(Cp*Co)(μ‐H)₃Ru₃(CO)₉B] ( 5 ). The solid‐state X‐ray structure of compound 1 shows a significantly shorter boron–boron bond length. The detailed spectroscopic data of 1 and the unusual structural and bonding features have been described. All the complexes have been characterized by using ¹H, ¹¹B, ¹³C NMR spectroscopy, mass spectrometry, and X‐ray diffraction analysis. The DFT computations were used to shed light on the bonding and electronic structures of these new compounds. The study reveals a dominant B?H?Mn, a weak B?B?Mn interaction, and an enhanced B?B bonding in 1 .     

On coherence of graph products of groups and Coxeter groups

Graph products of groups and Coxeter groups are defined via vertex-edge-labeled graphs. We show that if the graph has a special shape, then the corresponding group is coherent, i.e. every finitely generated subgroup is finitely presented.