Chemical Engineering Science

Concentration data

Catalytic activity in the O2 conversion & Long term test.

The change of solution color during electrolysis for producing magnetite nanoparticles.

The topology files of the following molecules are given, [1] 2-ethylhexanol (isoh.itp) [2] Hexadecane (hexadecane.itp) [3] 2-octanone (2octanone.itp) [4] tri(ethylene glycol) divinyl ether (dve3.itp) [5] 3 units in series of DVE3 (dve3n3.itp) [6] 4 units in series of DVE3 (dve3n4.itp) Each topology file was created listing all possible bonded interactions including bonds, bond angles and dihedrals. Improper dihedrals were treated using harmonic potential. For each atom, non-bonded inter- and intra-molecular interactions were identified within the OPLS-AA library. The topology files, and the accuracy of the OPLS-AA force field, were validated by comparing the MD calculations of bulk density and dynamic viscosity with experimental values, resulting in excellent agreement. The bulk density was evaluated using the Gromacs tool, gmx energy, whereas viscosities were evaluated using gmx tcaf, which estimates it from autocorrelation functions of the transverse currents.

Supporting Information for "Experimental and CFD investigation of inert bed materials effects in a high-temperature conical cavity-type reactor for continuous solar-driven steam gasification of biomass" 1. Experimental set up 2. Model development 3. Complementary results

Raw experimental data sets of residue curves, boiling curves and high-boiling azeotropes investigated in this work.

The folder contains the following contents: (1) Simulation data (concentration at outlets): The concentration data of feeding/stripping outlets of every calculated group are listed in each sheet. These data are used to plot Figure 6 to analyze the mass transfer mechanisms. (2) Kinetic energy calculation The excel sheet contains the simulation results of two-dimensional kinetic energy from group 7. These data are used to plot Figure 5 (b) to reveal the relationship between the Dean number and two-dimensional kinetic energy at the feeding phase outlet.

Datasets of reactions and species used in the microkinetic model. Thermochemistry codes and data are available at: https://github.com/VlachosGroup/VlachosGroupAdditivity

Measurement and calculated data

This database was compiled from literature and analyzed for correlation between self-diffusion activation energy and Soret coefficient. It contains: names of component 1 and component 2, the mole fraction of each component, the average temperature in Kelvin at which the data was collected, the Soret coefficient measurement method, and the resulting Soret coefficient in K^(-1), as well as the reference from which the data was taken. The self-diffusion activation energies for each component can be found in the associated article.