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Plant Based Poly-functional Hindered Phenol Derivative as an Alternative for Silane in Cis-Polyisoprene and its Functionalized Derivative Systems Containing Nano-sized Particulates
The present work provides extensive insight into the newly developed sustainable bio-resin (terpene) functionalized Natural Rubber (NR). Structural elucidation of the functionalized NR was established by proton nuclear magnetic resonance ({sup 1}H NMR) and Fourier transform infrared spectroscopy (FTIR) respectively. This study demonstrates the effect of Bio-Resin Functionalized NR (BR-NR)/Epoxidized Natural rubber (ENR) blends combined with four different specific surface areas of highly dispersible silica (HDS). The primary aim of these analyses is the description of the interfacial area on the HDS surface involved in physical form (Micro pearl and Granule) and synergistic rubber-filler interaction mechanism for the superior reinforcement. Improved state of HDS dispersion has been achieved in absence of conventional toxic processing oil, silane coupling agent and normal zinc oxide. Remarkable improvement in overall properties corroborated with various meticulous characterization including cure characteristics, bound rubber content, Mullins effect and physico-mechanical properties etc. An augmented rubber-filler interaction is also supported by micro computed tomography morphology study. Dynamic mechanical analysis shows an ultra-low rolling resistance coupled with high traction and advanced elastic response of the greener macromolecules. More decisively, the macromolecule system toned up sparingly in the presence of the bio-resin. Newly developed BR-NR together with ENR 25 and their significant contribution to the improvements of properties are schematically explained.
Scandium functionalized carbon aerogel: Synthesis of nanoparticles and structure of a new ScOCl and properties of NaAlH{sub 4} as a function of pore size
A new method for scandium-functionalization of carbon aerogels forming nanoparticles of a new scandiumoxochloride, ScOCl is presented. Sodium aluminiumhydride, NaAlH{sub 4}, is successfully melt infiltrated into the nano porous scaffolds with pore sizes of D{sub max}=7, 10, 13, 21, 26 and 39 nm, containing scandium based nano particles (<2.9 wt%) confirmed by elemental analysis and scanning electron microscopy. A systematic study of hydrogen storage properties of the nano composite materials is presented. An aqueous solution of ScCl{sub 3} was initially infiltrated and formed nanoconfined [Sc(OH)(H{sub 2}O){sub 5}]{sub 2}Cl{sub 4}(H{sub 2}O){sub 2}, which transforms to nanoparticles of a new scandium oxochloride, ScOCl at 192 °C and to Sc{sub 2}O{sub 3} at 420 °C. ScOCl crystallizes in an orthorhombic unit cell a=3.4409(8), b=3.9613(6) and c=8.178(2) Å, space group Pmmn, and is built from layers of [ScO{sub 4}Cl{sub 2}] octahedra forming neutral ScOCl layers. Temperature programmed desorption mass spectroscopy shows slightly improved kinetics for release of hydrogen with decreasing pore size. Continuous cycling of hydrogen release and uptake measured by the Sieverts' method reveal a larger preserved hydrogen storage capacity for scandium-functionalized aerogel with the larger pores (39 nm). - Highlights: • New synthesis approach for nanoporous Sc-functionalization carbon aerogel (Sc-CA). • The new scandium oxochloride, ScOCl, structure is obtained. • NaAlH{sub 4} nanoconfined in Sc-CA with pores ranging between 7 nm<D{sub max}<39 nm. • Improved H{sub 2} release kinetics obtained with decreasing pore size. • Nanoconfinement (D{sub max}=39 nm) retains 71% of the H{sub 2} capacity after four cycles.
The proton–Ω correlation function in Au + Au collisions at s NN = 200 GeV
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Structure-function relationships in photosynthetic membranes: Challenges and emerging fields
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How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?
Noncovalent intermolecular interactions are very important in many research areas. Therefore, it is vital to understand the extent to which approximate density functionals give a proper description of noncovalent interactions. Previous research has demonstrated that some approximate density functionals can predict usefully accurate interaction energies for many noncovalent systems; however, most of that work is limited to small and moderate-sized molecules. Very recently though, accurate benchmarks have become available for some very large molecules. Here, the present work applies 21 approximate density functionals to compute the binding energies of seven large molecular systems that have a number of atoms ranging from 200 to 910. The results are judged by comparison to the recently published CIM-DLPNO-CCSD(T) results, which are assumed to provide a reliable benchmark. The five most accurate methods among those tested are found to be PW6B95-D4, PW6B95-D3(BJ), revM11, M06-L, and MN15.
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for strongly correlated systems can lead to poor predictions of the dipole moments in those cases. Here, we derive the analytical expression for obtaining the electric dipole moment by multiconfiguration pair density functional theory (MCPDFT), and we assess the accuracy of MC-PDFT for predicting dipole moments at equilibrium and nonequilibrium geometries. We show that MC-PDFT dipole moment curves have reasonable behavior even for stretched geometries, and they significantly improve upon the CASSCF results by capturing more electron correlation. Herein, the analysis of a dataset consisting of 18 first-row transition metal diatomics and 6 main-group polyatomic molecules with multireference character suggests that MC-PDFT and its hybrid extension (HMC-PDFT) perform comparably to CASPT2 and MRCISD+Q methods and have a mean unsigned deviation of 0.2–0.3 D with respect to the best available dipole moment reference values. We explored the dependence of the predicted dipole moments upon the choice of the on-top density functional and active space, and we recommend the tPBE and hybrid tPBE0 on-top choices for the functionals combined with the moderate correlated participating orbital scheme for selecting the active space. With these choices, the mean unsigned deviations (in debyes) of the calculated equilibrium dipole moments from the best estimates are 0.77 for CASSCF, 0.29 for MC-PDFT, 0.24 for HMCPDFT, 0.28 for CASPT2, and 0.25 for MRCISD+Q. These results are encouraging because the computational cost of MC-PDFT or HMC-PDFT is largely reduced compared to the CASPT2 and MRCISD+Q methods.
Roles of Chemical Functionality and Pore Curvature in the Design of Nanoporous Proton Conductors
Nanoporous proton-transporting media are critical components in fuel cells and other electrochemical devices, yet general molecular design criteria for new materials with enhanced performance remain obscure. Aqueous lyotropic liquid crystals (LLCs) comprise a platform for detailed studies of the molecular-level features governing proton transport in monodisperse, water-filled nanopores lined with well-defined chemical functionalities. Here, we report new alkylsulfonic acid LLCs that exhibit H+ conductivities as high as σ = 380 mS/cm at 80°C, which rival those of more acidic, perfluorinated polymers, thus demonstrating that the acidity of the pore functionality is not the sole determinant of proton transport. Direct experimental comparisons of LLCs with convex and concave nanopores of similar dimensions indicate that H+ conductivities therein sensitively depend on the hydration state of the acid functionalities and the pore curvature. These experiments suggest that judicious manipulation of pore curvature provides a new means for optimizing the activities of proton-exchange membranes and nanoporous solid acid catalysts.
Versatile Synthetic Platform for Polymer Membrane Libraries Using Functional Networks
Poly(ethylene glycol) (PEG) diacrylate copolymer networks containing pentafluorophenyl active esters can be quantitatively substituted with a wide variety of primary amines, enabling the development of a versatile synthetic platform for the preparation of polymer hydrogel and membrane libraries. Here, by tuning the starting network, a high degree of control over cross-linking density, water uptake, and functional group incorporation can be reproducibly achieved, which is vital for elucidating structure–property relationships in ion transporting membranes. From the same cross-linked scaffold, a diversity of basic, acidic, and solute-chelating moieties were obtained through functionalization, which allows for tailored uptake of basic and acidic organic dyes and metal chloride salts. Ion permeation and sorption measurements for a series of polymer networks with controlled cross-linking density and varied imidazole grafting densities illustrate the ability of this platform to isolate the effect of chemical functionality on ion transport from the effects of cross-linking density and water content.
Building in vitro transcriptional regulatory networks by successively integrating multiple functional circuit modules
The regulation of cellular dynamics and responses to stimuli by genetic regulatory networks suggests how in vitro chemical reaction networks might analogously direct the dynamics of synthetic materials or chemistries. A key step in developing genetic regulatory network analogues capable of this type of sophisticated regulation is the integration of multiple coordinated functions within a single network. In this study, we demonstrate how such functional integration can be achieved using in vitro transcriptional genelet circuits that emulate essential features of cellular genetic regulatory networks. By successively incorporating functional genelet modules into a bistable circuit, we construct an integrated regulatory network that dynamically changes its state in response to upstream stimuli and coordinates the timing of downstream signal expression. We use quantitative models to guide module integration and develop strategies to mitigate undesired interactions between network components that arise as the size of the network increases. This approach could enable the construction of in vitro networks capable of multifaceted chemical and material regulation.
A multi-functional interface derived from thiol-modified mesoporous carbon in lithium–sulfur batteries
Li–S batteries hold great promise as the utility of a thiol-based interface facilitates LiPS-trapping and improves the electrolyte wetting.
Comparison of the electromagnetic responses of C 12 obtained from the Green's function Monte Carlo and spectral function approaches
Here, the electromagnetic responses of carbon obtained from the Green's function Monte Carlo and spectral function approaches using the same dynamical input are compared in the kinematical region corresponding to momentum transfer in the range 300–570 MeV. The results of our analysis, aimed at pinning down the limits of applicability of the approximations involved in the two schemes, indicate that the factorization ansatz underlying the spectral function formalism provides remarkably accurate results down to momentum transfer as low as 300 MeV. On the other hand, it appears that at 570 MeV relativistic corrections to the electromagnetic current not included in the Monte Carlo calculations may play a significant role in the transverse channel.
Hanbury-Brown–Twiss correlation functions and radii from event-by-event hydrodynamics
Hanbury-Brown–Twiss correlation functions and radii from event-by-event hydrodynamics (HoTCoffeeh) is a novel computational tool which determines Hanbury-Brown–Twiss (HBT) charged-pion ( π + ) correlation functions and radii for event-by-event hydrodynamics with fluctuating initial conditions in terms of Cooper–Frye integrals, including resonance-decay contributions. Here, we review the basic formalism for computing the HBT correlation functions and radii with resonance-decay contributions included and discuss our implementation of this formalism in the form of HoTCoffeeh. This tool may easily be integrated with other numerical packages [see, e.g., [ Comput. Phys. Commun. 199 , 61 (2016) ]] for the purpose of simulating the evolution of heavy-ion collisions and thereby extracting predictions for heavy-ion observables.
Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO 2 -bronze nanocrystals in Li-ion battery electrodes
Structural modelling of operando pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex operando PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the structureMining , similarityMapping and nmfMapping apps available through the online service `PDF in the cloud' ( PDFitc , https://pdfitc.org/). The toolbox is used for both ex situ and operando PDF data for 3 nm TiO 2 -bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the ex situ and operando PDF data, revealing two pristine TiO 2 phases (bronze and anatase) and two lithiated Li x TiO 2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.
Fire affects the taxonomic and functional composition of soil microbial communities, with cascading effects on grassland ecosystem functioning
Fire is a crucial event regulating the structure and functioning of many ecosystems. Yet few studies have focused on how fire affects taxonomic and functional diversities of soil microbial communities, along with changes in plant communities and soil carbon (C) and nitrogen (N) dynamics. Here, we analyze these effects in a grassland ecosystem 9 months after an experimental fire at the Jasper Ridge Global Change Experiment site in California, USA. Fire altered soil microbial communities considerably, with community assembly process analysis showing that environmental selection pressure was higher in burned sites. However, a small subset of highly connected taxa was able to withstand the disturbance. In addition, fire decreased the relative abundances of most functional genes associated with C degradation and N cycling, implicating a slowdown of microbial processes linked to soil C and N dynamics. In contrast, fire stimulated above- and belowground plant growth, likely enhancing plant-microbe competition for soil inorganic N, which was reduced by a factor of about 2. To synthesize those findings, we performed structural equation modeling, which showed that plants but not microbial communities were responsible for significantly higher soil respiration rates in burned sites. Together, our results demonstrate that fire 'reboots' the grassland ecosystem by differentially regulating plant and soil microbial communities, leading to significant changes in soil C and N dynamics.
ZnO Functionalization of Multi-walled Carbon Nanotubes for Methane Sensing at Single PPM Concentration Levels
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The Arabidopsis domain of unknown function 1218 (DUF1218) containing proteins, MODIFYING WALL LIGNIN-1 and 2 (At1g31720/MWL-1 and At4g19370/MWL-2) function redundantly to alter secondary cell wall lignin content
DUF1218 is a land plant-specific innovation and has previously been shown to be associated with cell wall biology, vasculature patterning and abiotic/biotic stress response. The Arabidopsis genome encodes 15 members, two of which (At1g31720 and At4g27435) are preferentially expressed in the secondary cell wall depositing inflorescence stems. To further our understanding of the roles of DUF1218-containing proteins in secondary cell wall biology, we functionally characterized At1g31720 (herein referred to as MODIFYING WALL LIGNIN -1 or MWL -1). Since related gene family members may contribute to functional redundancy, we also characterized At4g19370 ( MWL -2), the most closely related gene to MWL -1 in the protein family. Subcellular localization revealed that both Arabidopsis proteins are targeted to the cell periphery. The single T-DNA knockout lines, mwl -1 and mwl -2, and independent overexpression lines showed no significant differences in plant growth or changes in total lignin content relative to wild-type (WT) control plants. However, the double homozygous mutant, mwl -1/ mwl -2, had smaller rosettes with a significant decrease in rosette fresh weight and stem height relative to the WT control at four weeks and six weeks, respectively. Moreover, mwl -1/ mwl -2 showed a significant reduction in total lignin content (by ca. 11% relative to WT) and an increase in syringyl/guaiacyl (S/G) monomer ratio relative to the control plants. Lastly, our study has identified two additional members of the DUF1218 family in Arabidopsis as novel contributors to secondary cell wall biology, specifically lignin biosynthesis, and these proteins appear to function redundantly.