Molecular Actuator: Redox-Controlled Clam-Like Motion in a Bichromophoric Electron Donor

The one-electron oxidation of tetramethoxydibenzobicyclo[4.4.1]undecane (4) prompts it to undergo a clam-like electromechanical actuation into a cofacially π-stacked conformer as established by (i) electrochemical analysis, (ii) by the observation of the intense charge-resonance transition in the near IR region in its cation radical spectrum, and (iii) by X-ray crystallographic characterization of the isolated cation radical salt (4+• SbCl6−)

Firm size implications for environmental sustainability of supply chains: evidence from the UAE

Purpose Effective environment and climate change management require supply chain-wide focus (from the initial design to the end-of-life management) as well as universal participation and commitment of firms. However, the environment-related role and contribution of different sized firms in the supply chain are unclear from previous research which this study seeks to clarify using the context of UAE's construction sector. Design/methodology/approach Using data collected from a structured survey (455 responses) and semi-structured interviews with 20 key supply chain stakeholders, this study analyses and understands hypothesized differences between small and medium firms (SMEs) and large firms on three key supply chain environmental sustainability aspects: the extent of green supply chain practices (GSCP) implemented, the strengths/influences of drivers and barriers affecting the implementation of GSCP, and the associated environmental, cost-related and organizational performance benefits derived from GSCP. Findings Large firms were found to show significantly greater levels of implementation of GSCP, greater internal drive for implementation and lower barriers to implementation than SMEs. SMEs though were found to be not too far behind large firms with regards to the environmental, cost-related and organizational performance benefits from GSCP implementation. Practical implications Findings from this study is useful for benchmarking the GSCP implementation of large firms and SMEs, influences of drivers and barriers affecting the implementation of GSCP and associated performance benefits derived from GSCP implementation. Policymakers and practitioners could use the study findings to develop suitable policies/interventions so as to ensure that all firms irrespective of their size can contribute equitably towards improving the environmental sustainability of supply chains. Originality/value This study is arguably the first comprehensive attempt to understand how various environmental sustainability aspects in supply chains are perceived and performed by SMEs and large firms

Multi-objective decision model for green supply chain management

In this paper, a multi-objective linear programming model was developed which sought to simultaneously optimize total costs and total GHG emissions for the Thai Rubber supply chain. The model was solved by the ε -constraint method which computed the Pareto optimal solution. Each point in the Pareto set entailed a different design of quantity of rubber product flow between the supply chain entities and transport modes and routes. The result obtained show the trade-offs between costs and GHG emissions. It appears that improvements in cost reductions are only possible by compromising on and allowing for higher GHG emissions. From the Pareto set of solutions, each point is equally effective solution for achieving significant cost reductions without compromising too far on GHG emissions. Scenarios analysis were considered to examine the impact of transportation and distribution restructuring on the trade-off between GHG emissions and costs vis-à-vis the baseline model. Overall, the model developed in this research, together with its Pareto optimal solutions analysis, shows that it can be used as an effective tool to design a new and workable GSCM model for the Thai Rubber industry

MOLECULAR DOCKING STUDY OF SIX PYRIMIDINE DERIVATIVES AS EGFR (EPIDERMAL GROWTH FACTOR RECEPTOR) AND CA IX (CARBONIC ANHYDRASE IX) INHIBITOR

Objective: The present study was carried out to discover whether these pyrimidine derivatives have the potential to be used as epidermal growth factor receptor (EGFR) and carbonic anhydrase (CA) IX inhibitors through structure-based in silico study. Methods: Docking was performed on 6 pyrimidine analogs; cetuximab and curcumin were taken as reference drug. The structure of the target protein retrieved from the RCSB Protein databank and the protein-ligand docking was performed using Pyrx AutoDock wizard with MGL tools 1.5.6 by using Lamarckian algorithm. Results: All the compounds have shown lower binding energy and inhibition constant (Ki) value than reference drug cetuximab and curcumin. Out of the 6 inhibitors analyzed vkh has shown minimum binding energy against the target protein EGFR and CA IX respectively. Smaller Ki value shows stronger interaction. The scoring value of the interaction of vkh i. e-10.74 and-9.93 Kcal/mol and Ki 13.17ɳM and 53.04ɳM against the target protein EGFR and CA IX respectively while the reference drug cetuximab has shown binding energy-6.09 Kcal/mol with Ki value 34.44 µM and curcumin has shown binding energy-6.02 kcal/mol with Ki value 38.60 µM. Conclusion: It can be concluded that the molecule vkh could have potential to be used as an EGFR inhibitor and CA IX inhibitor

X-ray Structural Characterization of Charge Delocalization onto the Three Equivalent Benzenoid Rings in Hexamethoxytriptycene Cation Radical

Definitive X-ray crystallographic evidence is obtained for a single hole (or a polaron) to be uniformly distributed on the three equivalent 1,2-dimethoxybenzenoid (or veratrole) rings in the hexamethoxytriptycene cation radical. This conclusion is further supported by electrochemical analysis and by the observation of an intense near-IR transition in its electronic spectrum, as well as by comparison of the spectral and electrochemical characteristics with the model compounds containing one and two dimethoxybenzene rings

Instability and Evolution of Nonlinearly Interacting Water Waves

We consider the modulational instability of nonlinearly interacting two-dimensional waves in deep water, which are described by a pair of two-dimensional coupled nonlinear Schroedinger equations. We derive a nonlinear dispersion relation. The latter is numerically analyzed to obtain the regions and the associated growth rates of the modulational instability. Furthermore, we follow the long term evolution of the latter by means of computer simulations of the governing nonlinear equations and demonstrate the formation of localized coherent wave envelopes. Our results should be useful for understanding the formation and nonlinear propagation characteristics of large amplitude freak waves in deep water.Comment: 4 pages, 4 figures, to appear in Physical Review Letter

Do firm characteristics affect environmental sustainability? A literature review‐based assessment

Combating environmental pollution and climate change mandates strong commitment and participation of all firms across sectors. However, the environmental conduct of firms is seen to vary as per their characteristics, especially their size, ownership, and age. Current understanding of these characteristics' influence on environmental sustainability is limited, fragmented, and scattered across the literature, which this study seeks to improve and contribute to. Based on a rigorous screening of the last 25 years' literature (1996–2020), the study develops a comprehensive understanding of firm characteristics' implications for environmental sustainability, namely, environmental practices implementation, environmental drivers, environmental barriers, and associated (environmental, cost/economic, operational, and organizational) performance implications. Several meaningful and generalizable trends, conflicts, and consensus, or lack thereof, are revealed. For instance, the extent of environmental practices' implementation can be seen to be greater at large firms' (vis‐à‐vis small ones) and at foreign firms' (vis‐à‐vis local ones), though not much difference is seen between old and new firms. Also, several metafactors such as resources availability, innovation propensity, and bureaucracy and organizational inertia are identified that explain the differential influence of firm characteristics on environmental sustainability and dispel erroneous stereotypes. Finally, gaps in the literature offering avenues for future research are highlighted along with implications for research, theory, and practice. Results are expected to help policymakers and practitioners develop policies/interventions that ensure all firms, irrespective of their characteristics contribute to environmental sustainability. A comprehensive review of this kind has not been previously undertaken and constitutes the novelty of this work

Bound states near a moving charge in a quantum plasma

It is investigated how the shielding of a moving point charge in a one-component fully degenerate fermion plasma affects the bound states near the charge at velocities smaller than the Fermi one. The shielding is accounted for by using the Lindhard dielectric function, and the resulting potential is substituted into the Schr\"odinger equation in order to obtain the energy levels. Their number and values are shown to be primarily determined by the value of the charge and the quantum plasma coupling parameter, while the main effect of the motion is to split certain energy levels. This provides a link between quantum plasma theory and possible measurements of spectra of ions passing through solids.Comment: Published in EPL, see http://epljournal.edpsciences.org/articles/epl/abs/2011/09/epl13478/epl13478.htm

Application of multivariate curve resolution alternating least square (MCR-ALS) to the study of trikarshika formulation

Objective: Multivariate curve resolution method (MCR) is one of the tools designated to unravel the pure component mathematically. The information was extracted through alternative least square algorithm from Trikarshika (TK) formulation. This paper presents the importance of MCR technique in the computation of mathematical component in the form of extract (TKChurna) itself.Methods: The methanolic macerated extracts of the drugs i.e. Zingiber officinale Rose., Aconitum heterophyllum Wall. and Cyperus rotundas Linn, processed with standard operating procedure and prepared twenty-five mixtures to blend in three concentration levels among the individual simultaneously. The finished mixture annotated with code numbers and considered as an individual sample. The samples were subjected to ultra violet –visible (UV-VIS) UV-VIS spectral detection from 220 to 780 nm at the interval of 10 nm. The data were analyses with the help of The Unscrambler software. Results: Seven components were computed from TK mixture extracts using concentration as a factor. The correlation between estimated and reference concentration for the Zingiber officinale Rose. was 0.91, this indicates good predictability of Zingiber officinale Rose in comparison to other two ingredients. Several spectral overlap existed only generated the use of absorbance resolved spectra that open up the scope of mixture analysis based on experimental data only.Conclusion: MCR technique may be a good tool that can be adopted for the discrimination of variables like exposes of discrete light, seasonal differences in the collection, and differences in harvesting schedules. The discrimination of MCR technique is based on ALS algorithm. Keywords: Trikarshika, Multivariate curve resolution, UV-Vis spectroscopy, Unscrambler Camo Softwar