: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Recent advances in hydrodeoxygenation of biomass-derived oxygenates over heterogeneous catalysts

The demand for fossil derivate fuels and chemicals has increased, augmenting concerns on climate change, global economic stability, and sustainability on fossil resources. Therefore, the production of fuels and chemicals from alternative and renewable resources has attracted considerable and growing attention. Ethanol is a promising biofuel that can reduce the consumption of gasoline in the transportation sector and related greenhouse gas (GHG) emissions. Lignocellulosic biomass is a promising feedstock to produce bioethanol (cellulosic ethanol) because of its abundance and low cost. Since the conversion of lignocellulose to ethanol is complex and expensive, the cellulosic ethanol price cannot compete with those of the fossil derivate fuels. A promising strategy to lower the production cost of cellulosic ethanol is developing a biorefinery which produces ethanol and other high-value chemicals from lignocellulose. The selection of such chemicals is difficult because there are hundreds of products that can be produced from lignocellulose. Multiple reviews and reports have described a small group of lignocellulose derivate compounds that have the potential to be commercialized. Some of these products are in the bench scale and require extensive research and time before they can be industrially produced. This review examines chemicals and materials with a Technology Readiness Level (TRL) of at least 8, which have reached a commercial scale and could be shortly or immediately integrated into a cellulosic ethanol process.

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A review on commercial-scale high-value products that can be produced alongside cellulosic ethanol.

Food commodities are packaged and hygienically transported to protect and preserve them from any un-acceptable alteration in quality, before reaching the end-consumer. Food packaging continues to evolve along-with the innovations in material science and technology, as well as in light of consumer’s demand. Presently, the modern consumers of competitive economies demands for food with natural quality, assured safety, minimal processing, extended shelf-life and ready-to-eat concept. Innovative packaging systems, not only ascertains transit preservation and effective distribution, but also facilitates communication at the consumer levels. The technological advances in the domain of food packaging in 21st century are mainly chaired by nanotechnology, the science of nano-materials. Nanotechnology manipulates and creates nanometer scale materials, of commercial and scientific relevance. Introduction of nanotechnology in food packaging sector has significantly addressed the food quality, safety and stability concerns. Besides, nanotechnology based packaging intimate’s consumers about the real time quality of food product. Additionally, nanotechnology has been explored for controlled release of preservatives/antimicrobials, extending the product shelf life within the package. The promising reports for nanotechnology interventions in food packaging have established this as an independent priority research area. Nanoparticles based food packages offer improved barrier and mechanical properties, along with food preservation and have gained welcoming response from market and end users. In contrary, recent advances and up-liftment in this area have raised various ethical, environmental and safety concerns. Policies and regulation regarding nanoparticles incorporation in food packaging are being reviewed. This review presents the existing knowledge, recent advances, concerns and future applications of nanotechnology in food packaging sector.

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Nanotechnology: An Untapped Resource for Food Packaging.

Biorefinery roadmap based on catalytic production and upgrading 5-hydroxymethylfurfural

Ethanol is presently the most common liquid fuel derived from biomass. One way of meeting the growing demand for heavier middle-distillate fuels — diesel and jet fuels comprising hydrocarbons of typically 8–22 carbon atoms — is to derive these from ethanol. This Review describes the chemistries and processes involved in the conversion of ethanol into diesel and jet fuel drop-in replacements and blendstocks. This conversion of ethanol relies on reactions including dehydration (to olefins), dehydrogenation (to aldehydes), hydrogenation (of C=C and C=O bonds), acid-catalysed olefin oligomerization, metal-catalysed olefin oligomerization, aldolization and ketonization. We discuss the thermodynamics, kinetics, process integration and catalyst development of different approaches. Some routes, particularly those based on olefin oligomerization, have been realized on the pilot scale. Other routes are currently in laboratory stages. This Review provides a framework for understanding how to convert ethanol into distillate-range molecules and the key research problems to be addressed. Ethanol has emerged as a potential alternative feedstock for the synthesis of middle-distillate transportation fuels. This Review describes the chemistry of ethanol-to-distillate processes and challenges associated with improving current technologies and implementing new ones.

Chemistries and processes for the conversion of ethanol into middle-distillate fuels

The reaction pathway and products of cellulose supercritical methanol depolymerization and hydrodeoxygenation (SCM-DHDO) were investigated Monoalcohols, diols, alcohol ethers, and methyl esters we

Production of Alcohols from Cellulose by Supercritical Methanol Depolymerization and Hydrodeoxygenation

https://pubs.rsc.org/en/content/articlepdf/2019/gc/c9gc90076d

Catalytic synthesis of distillate-range ethers and olefins from ethanol through Guerbet coupling and etherification

Hydrodeoxygenation of Sorbitol to Monofunctional Fuel Precursors over Co/TiO2

Author(s): van der Hoeven, Jessi ES; Ngan, Hio Tong; Taylor, Austin; Eagan, Nathaniel M; Aizenberg, Joanna; Sautet, Philippe; Madix, Robert J; Friend, Cynthia M

/pdf/entropic-control-of-hd-exchange-rates-over-dilute-pd-in-au-4lblxejqvt.pdf

Nathaniel M. Eagan

Papers

Chemistries and processes for the conversion of ethanol into middle-distillate fuels

Production of Alcohols from Cellulose by Supercritical Methanol Depolymerization and Hydrodeoxygenation

Catalytic synthesis of distillate-range ethers and olefins from ethanol through Guerbet coupling and etherification

Hydrodeoxygenation of Sorbitol to Monofunctional Fuel Precursors over Co/TiO2

Entropic Control of HD Exchange Rates over Dilute Pd-in-Au Alloy Nanoparticle Catalysts