skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Explore Research Products in the PAR
It may take a few hours for recently added research products to appear in PAR search results.


Title: Extraction of valuable chemicals from food waste via computational solvent screening and experiments
About 1.3 billion tons of global food production end up in landfills and composting, leading to significant anthropogenic greenhouse gas (GHG) emissions. Extracting antioxidant and antimicrobial chemicals (flavonoids, phenolic acids, etc.) from food waste is an economically lucrative valorization strategy but is hindered by efficient solvent selection. Here we perform in silico high throughput screening to identify high solubility solvents for key phenolics and reveal >100+ higher-performing solvents than the traditional ethanol and methanol. Solubilities of nine shortlisted solvents are measured and found in reasonable agreement with model predictions. Analysis of the Conductor like Screening Model for Real Solvents (COSMO-RS) σ-profiles and Hansen Solubility Parameters reveals that polarity and hydrogen bonding make dimethylformamide (DMF) an excellent single solvent. We showcase the replacement of high-solubility toxic solvents with green mixtures and demonstrate the approach to potato peel waste. Our work provides a blueprint for solvent selection and generates new insights into extraction from food waste.  more » « less
Award ID(s):
1934887
PAR ID:
10450284
Author(s) / Creator(s):
; ;
Editor(s):
Vlachos, Dionisios G.
Date Published:
Journal Name:
Separation and purification technology
Volume:
316
ISSN:
1383-5866
Page Range / eLocation ID:
123719
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. ; (, Clean Technologies)
    Deep eutectic solvents (DES) are compounds of a hydrogen bond donor (HBD) and a hydrogen bond acceptor (HBA) that contain a depressed melting point compared to their individual constituents. DES have been studied for their use as carbon capture media and biogas upgrading. However, contaminants’ presence in biogas might affect the carbon capture by DES. In this study, conductor-like screening model for real solvents (COSMO-RS) was used to determine the effect of temperature, pressure, and selective contaminants on five DES’ namely, choline chloride-urea, choline chloride-ethylene glycol, tetra butyl ammonium chloride-ethylene glycol, tetra butyl ammonium bromide-decanoic acid, and tetra octyl ammonium chloride-decanoic acid. Impurities studied in this paper are hydrogen sulfide, ammonia, water, nitrogen, octamethyltrisiloxane, and decamethylcyclopentasiloxane. At infinite dilution, CO2 solubility dependence upon temperature in each DES was examined by means of Henry’s Law constants. Next, the systems were modeled from infinite dilution to equilibrium using the modified Raoults’ Law, where CO2 solubility dependence upon pressure was examined. Finally, solubility of CO2 and CH4 in the various DES were explored with the presence of varying mole percent of selective contaminants. Among the parameters studied, it was found that the HBD of the solvent is the most determinant factor for the effectiveness of CO2 solubility. Other factors affecting the solubility are alkyl chain length of the HBA, the associated halogen, and the resulting polarity of the DES. It was also found that choline chloride-urea is the most selective to CO2, but has the lowest CO2 solubility, and is the most polar among other solvents. On the other hand, tetraoctylammonium chloride-decanoic acid is the least selective, has the highest maximum CO2 solubility, is the least polar, and is the least affected by its environment. 
    more » « less
  2. ; ; ; ; (, Green Chemistry)
    null (Ed.)
    The wide spread use of hazardous and expensive solvents for the liquid–liquid extraction (LLE) of critical metals has been a growing source of waste in the metal refinement industry. We have developed and characterized room temperature liquid hydrophobic binary mixtures based on common pharmaceutical and food grade compounds as sustainable, cost effective alternatives to both ionic liquids and conventional solvents. Additionally, we introduce liquid mixtures with Proton Sponge® (1,8-bis(dimethylamino)naphthalene), one of the strongest known organic bases. These mixtures have been applied to the LLE of indium( iii ) ions from hydrochloric acid solutions, displaying an extraction efficiency greater than 99% in some systems. A systematic approach to identifying the underlying mechanism of extraction, in particular relating to the charge, solubility, and complexation of the indium species in the organic phase has been developed. 
    more » « less
  3. ; ; (, Soft Matter)
    null (Ed.)
    The standard random phase approximation (RPA) model is applied to investigate the cononsolvency of polymers in mixtures of two good solvents. It is shown that in the RPA framework, the two types of cononsolvency behaviors reported in previous theoretical studies can be unified under the same concept of mean-field density correlations. The two types of cononsolvency are distinguished by the solvent composition at which maximum immiscibility is predicted to occur. The maximum immiscibility occurs with the cosolvent being the minor solvent if the driving mechanism is the preferential solvation of polymers. For the cononsolvency driven by the preferential mixing of solvents, the maximum immiscibility is predicted at a symmetric solvent composition. An interplay of the two driving forces gives rise to a reentrant behavior in which the cononsolvency of the two types switches from one to the other, through a “conventional” region where the overall solvent quality varies monotonically with the solvent composition. The RPA model developed in this work provides a unified analytical framework for understanding the conformational and solubility transition of polymers in multi-solvent mixtures. Such findings highlight the complex role played by the solvents in polymer solutions, a problem of fundamental and practical interest in diverse applications of materials science. 
    more » « less
  4. ; ; ; ; (, The Journal of Chemical Physics)
    Mixed solvents (i.e., binary or higher order mixtures of ionic or nonionic liquids) play crucial roles in chemical syntheses, separations, and electrochemical devices because they can be tuned for specific reactions and applications. Apart from fully explicit solvation treatments that can be difficult to parameterize or computationally expensive, there is currently no well-established first-principles regimen for reliably modeling atomic-scale chemistry in mixed solvent environments. We offer our perspective on how this process could be achieved in the near future as mixed solvent systems become more explored using theoretical and computational chemistry. We first outline what makes mixed solvent systems far more complex compared to single-component solvents. An overview of current and promising techniques for modeling mixed solvent environments is provided. We focus on so-called hybrid solvation treatments such as the conductor-like screening model for real solvents and the reference interaction site model, which are far less computationally demanding than explicit simulations. We also propose that cluster-continuum approaches rooted in physically rigorous quasi-chemical theory provide a robust, yet practical, route for studying chemical processes in mixed solvents. 
    more » « less
  5. ; ; ; ; (, Nature Communications)
    Abstract Seawater desalination plays a critical role in addressing the global water shortage challenge. Directional Solvent Extraction (DSE) is an emerging non-membrane desalination technology that features the ability to utilize very low temperature waste heat (as low as 40 °C). This is enabled by the subtly balanced solubility properties of directional solvents, which do not dissolve in water but can dissolve water and reject salt ions. However, the low water yield of the state-of-the-art directional solvent (decanoic acid) significantly limits its throughput and energy efficiency. In this paper, we demonstrate that by using ionic liquid as a new directional solvent, saline water can be desalinated with much higher production rate and thus significantly lower the energy and exergy consumptions. The ionic liquid identified suitable for DSE is [emim][Tf2N], which has a much (~10×) higher water yield than the currently used decanoic acid. Using molecular dynamics simulations with Gibbs free energy calculations, we reveal that water dissolving in [emim][Tf2N] is energetically favorable, but it takes significant energy for [emim][Tf2N] ions to dissolve in water. Our findings may significantly advance the DSE technology as a solution to the challenges in the global water-energy nexus. 
    more » « less
  • Citation Formats
  • MLA
  • APA
  • Chicago
  • BibTeX
  • Save / Share this Record
  • Send to Email