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ABSTRACT The structural, optoelectronic and charge transport properties of porphyrin and its analogues are investigated using the density functional theoretical methods. Most of the above molecules absorb in visible region with high light harvesting efficiency. The small energy gap between the frontier molecular orbitals (FMOs) suggests that porphyrin and its derivatives can be used in organic semiconductors. Electronic properties such as ionization potential, electron affinity, reorganization energy and the charge transfer integral are calculated to obtain their charge transport properties. It is revealed that porphyrin, porphyrazine and phthalocyanine act as hole transporters, whereas corrole and corrolazine act as electron transporters. [ABSTRACT FROM AUTHOR]

The mechanism of the proton transfer in the reaction between CO2 and 3-amino-1-propanol with and without water molecules is investigated quantum-mechanically. Studies revealed that water molecules and the hydroxy group of 3-amino-1-propanol explicitly participate in the proton transfer, forming carbamic acid. It is found that water has a high impact on the energetics of CO2 absorption by reducing the barrier for proton transfer. Apart from the water molecules, the hydroxy group of alkanolamine significantly affects the energetics of the reaction. Five cases involving two, three, and four protons are discussed, and it is found that the proton transfer occurs in a concerted manner that depends on the initial configuration of the reaction complex. The present study unequivocally confirms the role of water molecules in the CO2 capturing via amine-based solvents. [ABSTRACT FROM AUTHOR]

Maintaining lipid asymmetry across membrane leaflets is critical for functions like vesicular traffic and organelle homeostasis. However, a lack of molecular‐level understanding of the mechanisms underlying membrane fission and fusion processes in synthetic systems precludes their development as artificial analogs. Here, we report asymmetry induction of a bilayer membrane formed by an extended π‐conjugated molecule with oxyalkylene side chains bearing terminal tertiary amine moieties (BA1) in water. Autogenous protonation of the tertiary amines in the periphery of the bilayer by water induces anisotropic curvature, resulting in membrane fission to form vesicles and can be monitored using time‐dependent spectroscopy and microscopy. Interestingly, upon loss of the induced asymmetry by extensive protonation using an organic acid restored bilayer membrane. The mechanism leading to the compositional asymmetry in the leaflet and curvature induction in the membrane is validated by density functional theory (DFT) calculations. Studies extended to control molecules having changes in hydrophilic (BA2) and hydrophobic (BA3) segments provide insight into the delicate nature of molecular scale interactions in the dynamic transformation of supramolecular structures. The synergic effect of hydrophobic interaction and the hydrated state of BA1 aggregates provide dynamicity and unusual stability. Our study unveils mechanistic insight into the dynamic transformation of bilayer membranes into vesicles. [ABSTRACT FROM AUTHOR]

System and chip synthesis must evaluate candidate Register-Transfer (RT} architectures with respect to finished physical designs. Current RT level cost measures, however, are highly simplified and do not reflect the real physical design. Complete physical design, on the other hand, is quite costly, and infeasible to be iterated many times. In order to establish a more realistic assessment of layout effects, we proposed a new layout model which efficiently accounts for the effects of wiring and floorplanning on the area and performance of RT level designs, before the physical design process. Benchmarking has shown that our model is quite accurate.

Climate change and associated weather aberrations are wreaking havoc on the performance of production systems worldwide. Because of their proximity to the sea and risk of exposure, coastal wetlands are regarded as one of the most climatically vulnerable production systems. As a result, interventions to improve their adaptation and resilience to climate change are critical. We attempted to investigate the multifunctional ecosystem roles and services provided by the Pokkali and Kaipad paddy-based rotational farming systems on the southwest coast of India, which are being revived through a pilot programme implemented by the Kerala Agency for Development of Aquaculture. The physical and economic dimensions of the ecosystem services/disservices are assessed, and policy options for further land revival and area expansion of such wetlands are proposed. [ABSTRACT FROM AUTHOR]

Background: The incidence of diabetes is increasing tremendously throughout the world especially in the developing countries. This disease affects various organs like eyes, nerves, kidneys and the heart. In this study, we investigated whether lungs are also one of the target organs of diabetes mellitus or not. Aim: To assess the pulmonary function parameters including alveolar gas exchange in patients with Type 2 Diabetes mellitus and to find the influence of hyperglycaemia and duration of diabetes. Methodology: This cross sectional study involved 30 type II diabetic patients of age 30-60 years attending the diabetic outpatient department of SRM Medical College & Research Centre and 30 age and sex matched non-diabetic subjects as controls. The glycated haemoglobin (HbA1c) levels, fasting and post prandial blood glucose levels, pulmonary function parameters such as Forced Vital Capacity (FVC), Forced Expiratory Volume in 1 second (FEV1), Forced Expiratory Volume Percentage (FEV1 /FVC), Peak Expiratory Flow Rate (PEFR), Forced Expiratory Flow (25 – 75%), Peak Inspiratory flow ( PIF), Forced Inspiratory Vital Capacity ( FIVC), Total Lung Capacity ( TLC),Diffusing capacity of lung for carbon monoxide( DLCO) were measured for all the participants using Easyone Pro computerised spirometer. DLCO was measured by single breath Carbon Monoxide (CO) diffusion test. The alveolar membrane permeability was assessed by evaluating the ratio of DLCO to Alveolar Ventilation (VA). Results: The pulmonary function parameters FVC, FEV1, PEFR, PIF, FIVC, TLC , DLCO and DLCO/VA were significantly low (p 7). Conclusion: We conclude that the pulmonary function parameters like FVC, FEV1, PEFR, PIF, FIVC, TLC and alveolar gas exchange were significantly reduced in patients with type II diabetes. The patients with Type II diabetes mellitus had a restrictive pattern of respiratory abnormality. The patients with poor glycaemic control( HbA1c > 7) had reduced alveolar diffusion which was not dependent on the duration of diabetes. The impaired respiratory function may give way for the development of pulmonary complications. Spirometry can be used as a screening tool among diabetics as an early preventive measure.

India's New Education Policy 2020, which is in tune with SDG 4 (quality education) and SDG 8 (decent work and economic growth), has stressed the redesigning of vocational education (VE) to equip the youth for the world of work, considering the window of opportunities available till 2040. Though the competence gap is being pronounced as the foremost hurdle in the 'education-world of work' transition in every sector, its precise measurement and quantification remain elusive. In this context, we have develop an innovative methodological framework and a composite index (η) to measure the competence gap of the vocational higher secondary education system (VHSES), taking marine fisheries and seafood processing courses offered under the VHSES in Kerala, India as a case study. This study demonstrates that the educational gap, delivery gap, propensity to normalize with general education and inadequate learning ecosystem are responsible for the 'education-world of work mismatch' in VE. The findings of the present study point to specific areas of VE that need pedagogic and pragmatic reconstruction. It also shows strategic policy considerations to place the learners' aspirations, gender and vocational opportunities in a balanced manner for a better vocational teaching-learning ecosystem. [ABSTRACT FROM AUTHOR]

An in silico study on the properties of HF and its dimer inside C60 using density functional theory (DFT) based approaches is presented. For this purpose, 10 different DFT functionals following Jacob's Ladder have been chosen. The geometrical parameters such as bond length and bond angle, of the molecules and their dipole moment have been computed. Two types of orientations, namely, L‐shaped and anti‐parallel of (HF)2 inside C60 are considered, the latter with an extremely short hydrogen bond. HF bond lengths are elongated upon encapsulation in comparison to its free state analogue. The calculated value of stabilization energy of HF@C60 is found to be functional dependent, whereas, (HF)2@C60 is thermodynamically unstable for all the functionals. The kinetic stability of (HF)2@C60 is assessed using the atom‐centered density matrix propagation (ADMP) simulation at 300 K temperature. The red shift in HF stretching frequencies is noticed in all cases. Non‐covalent index (NCI) analysis revealed non‐covalent interactions between HF dimer and the C60 cage. Energy decomposition analysis (EDA) showed a high value for the repulsive ΔEpauli which makes the (HF)2@C60 system unstable except for the functional BP86‐D3 of GGA family. Furthermore, the quantum theory of atoms in molecules (QTAIM) analysis is performed and it confirmed the presence of (3, −1) bond critical point along the hydrogen bond region of the L‐shaped (HF)2@C60. [ABSTRACT FROM AUTHOR]

Wall rock alteration products of sheared minerals, micro faults, and quenched glassy matrix in micro faults are the effects of magma ascent under tremendous pressure in both discordant and concordant intrusions. The studied dykes show more shearing effects in wall rock and this magma flow rheology aligned the early-formed plagioclase in dolerite along the contact margins of dyke. The present study covers Salem dolerites, predominantly formed in Attur, Mettur, and Yercaud regions. Salem dolerites imprint the microlevel alteration and changes due to magma flow causing mineral alignment in dolerite, sheared minerals, microfractures, micro faults in wall rock filled by quenched glassy matrix, and recrystallized mineral zones on the contact of the host rock wall. The emphasis of this work is to denote the structural interaction of dolerite dyke with rigid host rock and textural variations from the chilled margin to the centre of the dolerite that changes during the emplacement and cooling process. Petrographically, intersertal and subophitic textures are recognized from the chilled margin and centre of the dolerite dyke, respectively. The present work scrutinizes the nature of the dyke contact with the host rock and whether magma flow alters the host rock wall or not at the micro level in the contact margin. Subsequently, after the emplacement, the study area underwent multiple stages of deformation that changed the pre-existing trend of the dykes. Major faults within the dykes of Attur and Mettur show a different style of deformation. The NNW–SSE dyke in the Attur region deformed dramatically in a sinistral strike-slip brittle manner by a brittle strike-slip fault documented for the time in this region and it is located near the Salem Attur Shear Zone. The ambiguous deformation mechanism of dolerite within the area's high shear sense shows a contradiction to the crustal-scale shear zones of Salem block. This strives the detailed physical and structural work in this region helps to demarcate the deformational process. Mettur dykes deformed as a normal slip toward the foothill of this area. These structural imprints help categorize this region's mode of deformation and displacement event. [ABSTRACT FROM AUTHOR]