Abstract
In the present work, new experimental data of guaiacol mixture with methane were investigated. The results have been evaluated using several thermodynamic approaches. Predictive calculations using the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain- Statistical Associating Fluid Theory) equation of state and Molecular Simulation using the Anisotropic United Atoms (AUA4) force field were performed. Data from literature for the binary systems of guaiacol with CO2, ethanol, octanol, acetone, butyl acetate and water were used to evaluate the thermodynamic models. The effect of the association scheme is discussed at length. Predictive phase equilibrium for systems containing small and toxic compounds, such as hydrogen, carbon monoxide, hydrogen sulfide and ammonia were also performed. In GC-PPC-SAFT, two configurations of associative sites for guaiacol were considered. The predicted values showed to be consistent with new experimental data. The effect of conformational structure of guaiacol on phase equilibria was detected.
Highlights
The increase in the energy demand coupled with the gradual depletion of fossil fuels and the political and environmental requirements have motivated the search of new energy sources
The objective of this study is to evaluate the GC-PPC-SAFT model and molecular simulations using the AUA4 force field, to predict the phase equilibria of systems with guaiacol
Experimental Results For the system methane + guaiacol there are no experimental data from literature
Summary
The increase in the energy demand coupled with the gradual depletion of fossil fuels and the political and environmental requirements have motivated the search of new energy sources. The biomass conversion into hydrocarbon fuels has gained special attention due to its attractive characteristics in terms of availability and sustainability. The use of bioresources in the production of energy and chemicals involves major environmental, economic and geostrategic implications. Creating new opportunities for bio-products in the field of energy, chemicals and materials should lead to a reduction of greenhouse gas emissions. Bioresources are renewable, widely available and better distributed throughout the world, and their valorisation will certainly have a very positive impact at the regional level on the preservation of jobs and development of rural areas [1]
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