Dataset for "Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study"

This repository contains lattice-gas Monte Carlo simulation data and supporting code for the paper "Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study

DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: concerted hydride transfer pathway

DFT calculations supporting the article: Hydrodynamic Rocking Disc Electrode Study of the TEMPO-Mediated Catalytic Oxidation of Primary Alcohols Electroanalysis, 2016, DOI: 10.1002/elan.201600141 by Sunyhik D. Ahn, Adrian C. Fisher, Antoine Buchard, Steven D. Bull, Alan M. Bond and Frank Marke

DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: deprotonation/cyclic intermediate pathway

DFT calculations supporting the article: Hydrodynamic Rocking Disc Electrode Study of the TEMPO-Mediated Catalytic Oxidation of Primary Alcohols Electroanalysis, 2016, DOI: 10.1002/elan.201600141 by Sunyhik D. Ahn, Adrian C. Fisher, Antoine Buchard, Steven D. Bull, Alan M. Bond and Frank Marke

Dataset for Paper: Cellulose Acetate Microbeads for Controlled Delivery of Essential Micronutrients

The use of biodegradable materials to control the delivery of micronutrients to soil and plants has been explored, as it is an essential element in increasing agricultural yields. In this work, we developed a novel and efficient way to prepare biodegradable cellulose acetate beads containing zinc for use as controlled release fertilizers. Experimental work covered includes particle sizing, SEM imagery and ICP-OES to determine zinc release rates from beads. Data in this dataset will include excel files, 3D models, and imagery

Dataset for "Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study"

This repository contains lattice-gas Monte Carlo simulation data and supporting code for the paper "Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study

DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: deprotonation/cyclic intermediate pathway

DFT calculations supporting the article: Hydrodynamic Rocking Disc Electrode Study of the TEMPO-Mediated Catalytic Oxidation of Primary Alcohols Electroanalysis, 2016, DOI: 10.1002/elan.201600141 by Sunyhik D. Ahn, Adrian C. Fisher, Antoine Buchard, Steven D. Bull, Alan M. Bond and Frank Marke

DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: concerted hydride transfer pathway

DFT calculations supporting the article: Hydrodynamic Rocking Disc Electrode Study of the TEMPO-Mediated Catalytic Oxidation of Primary Alcohols Electroanalysis, 2016, DOI: 10.1002/elan.201600141 by Sunyhik D. Ahn, Adrian C. Fisher, Antoine Buchard, Steven D. Bull, Alan M. Bond and Frank Marke

Molecular Weight Cut-Off Determination of Organic Solvent Nanofiltration Membranes Using Poly(propylene) Glycols

Dataset relating to Journal Article A new method for determining the molecular weight cut-off (MWCO) of an organic solvent nanofiltration (OSN) membrane has been developed utilising poly(propylene) glycol (PPG) oligomers. This new MWCO method overcomes the limitations of the currently popular methods: namely the high molecule cost in the popular polystyrene method, the Donnan Exclusion effects when using dye molecules and the solvent compatibility and HPLC separation resolution limitations of the lesser used poly(ethylene) glycol (PEG) method. A new reverse phase high-performance liquid chromatography separation with evaporative light scattering detection (ELSD) allows the concentration of each oligomer of PPG to be accurately determined and from this the MWCO curves are constructed. The method has a high resolution (size increment of 58 g mol-1 corresponding to the OCH(CH3)CH2 structural unit) and can be used in polar, polar aprotic, and non-polar solvents. The accuracy of the method has been demonstrated in three different solvents (methanol, acetone, and toluene) and 5 different OSN membranes (DuraMemTM 150, 200, 500, PuraMemTM 280 and StarMemTM 240). Other advantages include; oligomers of PPG are cheap and widely available, can probe a wide range of MWCO and provide high resolution MWCO curves. Consequently, it is proposed that that this method be adopted as a new standard MWCO test for OSN membranes

Molecular Weight Cut-Off Determination of Organic Solvent Nanofiltration Membranes Using Poly(propylene) Glycols

Dataset relating to Journal Article A new method for determining the molecular weight cut-off (MWCO) of an organic solvent nanofiltration (OSN) membrane has been developed utilising poly(propylene) glycol (PPG) oligomers. This new MWCO method overcomes the limitations of the currently popular methods: namely the high molecule cost in the popular polystyrene method, the Donnan Exclusion effects when using dye molecules and the solvent compatibility and HPLC separation resolution limitations of the lesser used poly(ethylene) glycol (PEG) method. A new reverse phase high-performance liquid chromatography separation with evaporative light scattering detection (ELSD) allows the concentration of each oligomer of PPG to be accurately determined and from this the MWCO curves are constructed. The method has a high resolution (size increment of 58 g mol-1 corresponding to the OCH(CH3)CH2 structural unit) and can be used in polar, polar aprotic, and non-polar solvents. The accuracy of the method has been demonstrated in three different solvents (methanol, acetone, and toluene) and 5 different OSN membranes (DuraMemTM 150, 200, 500, PuraMemTM 280 and StarMemTM 240). Other advantages include; oligomers of PPG are cheap and widely available, can probe a wide range of MWCO and provide high resolution MWCO curves. Consequently, it is proposed that that this method be adopted as a new standard MWCO test for OSN membranes

Code and data supporting the paper "Incremental Material Flow Analysis with Bayesian Inference"

This dataset includes data from the paper "Incremental Material Flow Analysis with Bayesian Inference", derived from real global steel flow data from Cullen et al. (2012). It also includes the code to reproduce the figures, written in Python in the form of Jupyter notebooks. A conda environment file is included to easily set up the necessary Python packages to run the notebooks