Lignin Depolymerisation and Lignocellulose Fractionation by Solvated Electrons in Liquid Ammonia.
Sign Up to like & getrecommendations! Published in 2017 at "ChemSusChem"
DOI: 10.1002/cssc.201601608
Abstract: We explored the depolymerisation of several lignins in liquid ammonia at relatively high temperatures and pressures (120 °C and 88 bar). Five different lignins were tested: Indulin AT kraft, Protobind 1000 soda, wheat straw organosolv, poplar organosolv… read more here.
Keywords: fractionation; lignin; solvated electrons; liquid ammonia ... See more keywords
Cu2+ in liquid ammonia - The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Journal of computational chemistry"
DOI: 10.1002/jcc.26379
Abstract: The impact of solvent flexibility and electron correlation on the simulation results of Cu2+ in liquid ammonia has been investigated via an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. To… read more here.
Keywords: electron correlation; impact solvent; solvent flexibility; flexibility electron ... See more keywords
Molecular dynamics simulation study of NH4+ and NH2− in liquid ammonia: interaction potentials, structural and dynamical properties
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-022-05110-1
Abstract: We provide tailor-made GAFF2-type interaction potentials for modeling ammonium and amide ions in ammonia. Based on harmonic approximation of intra-molecular bond stretching and bending, our force fields nicely reproduce the vibrational modes of NH4+ and… read more here.
Keywords: interaction potentials; liquid ammonia; nh4 nh2;
Combined Oxidization and Liquid Ammonia Pretreatment of Bamboo of Various Ages and Species for Maximizing Fermentable Sugar Release.
Sign Up to like & getrecommendations! Published in 2021 at "Bioresource technology"
DOI: 10.1016/j.biortech.2021.126085
Abstract: To determine the potential for improving biomass enzymolysis, a combined oxidization and liquid ammonia pretreatment (OD-LAT) was employed for bamboo. The effects of oxidant, bamboo ages, and species on the pretreatment effectiveness and subsequent enzymolysis… read more here.
Keywords: bamboo; oxidization liquid; ammonia pretreatment; combined oxidization ... See more keywords
Improved reactive dye fixation on ramie fiber in liquid ammonia and optimization of fixation parameters using the Taguchi approach
Sign Up to like & getrecommendations! Published in 2020 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2020.108734
Abstract: Abstract Dyeing in liquid ammonia has the advantage of penetrating the reactive dye molecules inside the fiber structure by modifying the cellulose supramolecular from a crystalline to amorphous form. However, the dye fixation rate of… read more here.
Keywords: liquid ammonia; dye fixation; fixation; reactive dye ... See more keywords
Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.112205
Abstract: Abstract The solvation properties of Co3+ and Ir3+ in pure liquid ammonia have been investigated via ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations. During the simulation time of 20 ps, octahedral [Co(NH3)6]3+… read more here.
Keywords: co3 ir3; ir3 pure; pure liquid; quantum mechanical ... See more keywords
Theoretical insight on the solvation properties of Zn2+ in pure liquid ammonia: A quantum mechanical molecular charges field molecular dynamics (QMCF-MD) study
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.114737
Abstract: Abstract In this work, the structural and dynamical properties of Zn2+ in pure liquid ammonia have been investigated via a quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. The average equilibrium Zn N… read more here.
Keywords: liquid ammonia; pure liquid; zn2 pure; properties zn2 ... See more keywords
As Precious as Platinum: Iron Nitride for Electrocatalytic Oxidation of Liquid Ammonia.
Sign Up to like & getrecommendations! Published in 2017 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.7b02639
Abstract: The electrolysis of ammonia (NH3), a potential carrier for hydrogen fuel, has only been studied in detail in systems employing expensive, noble metal anodes such as platinum, ruthenium, and iridium. For NH3 to serve as… read more here.
Keywords: liquid ammonia; iron; iron nitride; precious platinum ... See more keywords
Bridging Electrochemistry and Photoelectron Spectroscopy in the Context of Birch Reduction: Detachment Energies and Redox Potentials of Electron, Dielectron, and Benzene Radical Anion in Liquid Ammonia.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c09478
Abstract: Birch reduction is a time-proven way to hydrogenate aromatic hydrocarbons (such as benzene), which relies on the reducing power of electrons released from alkali metals into liquid ammonia. We have succeeded to characterize the key… read more here.
Keywords: benzene; spectroscopy; liquid ammonia; electrochemistry ... See more keywords
Sustainable dyeing of ramie fiber with ternary reactive dye mixtures in liquid ammonia
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra03288k
Abstract: Liquid ammonia (LA) dyeing is a zero-effluent and sustainable dyeing technology investigated for textiles. In the present work, three bi-functional reactive dyes, Reactive Red 195 (R195), Reactive Yellow 145 (Y145), and Reactive Blue 194 (B194),… read more here.
Keywords: dye; liquid ammonia; sustainable dyeing; ramie fiber ... See more keywords
Study on properties of liquid ammonia via molecular dynamics simulation based on ABEEMσπ polarisable force field
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Simulation"
DOI: 10.1080/08927022.2017.1324958
Abstract: Abstract The molecular dynamics simulation has been performed to investigate the charge distribution, structural and dynamical properties of liquid ammonia at 273 K using a polarisable force field of the atom-bond electronegativity equalisation method (ABEEMσπ).… read more here.
Keywords: molecular dynamics; properties liquid; simulation; liquid ammonia ... See more keywords