Solubility behavior of γ-valerolactone + n-tetradecane or diesel mixtures at different temperatures

Corrêa, Lucas; Soares, Rafael de Pelegrini; Ceriani, Roberta

doi:10.1016/j.fluid.2018.11.012

Cited by 9 publications

(2 citation statements)

References 30 publications

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“…The matrix of group interactions used in current and previous work is shown in Table , and the like and unlike group parameter values can be found in Tables , , and with the corresponding references as appropriate. In order to characterize the group interactions, we use pure-component ,− and mixture ,,− data of relevant systems. The new group interactions required to model pure lactones and mixtures of lactones and linear alkanes are cCOO–cCOO, cCOO–cCH 2 , cCOO–cCH, cCOO–CH 3 , and cCOO–CH 2 .…”

Section: Resultsmentioning

confidence: 99%

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

Bernet,

Wehbe,

Febra

et al. 2023

J. Chem. Eng. Data

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The prediction of the thermodynamic properties of lactones is an important challenge in the flavor, fragrance, and pharmaceutical industries. Here, we develop a predictive model of the phase behavior of binary mixtures of lactones with hydrocarbons, alcohols, ketones, esters, aromatic compounds, water, and carbon dioxide. We extend the group-parameter matrix of the statistical associating fluid theory SAFT-γ Mie group-contribution method by defining a new cyclic ester group, denoted cCOO. The group is composed of two spherical Mie segments and two association electron-donating sites of type e 1 that can interact with association electron-accepting sites of type H in other molecules. The model parameters of the new cCOO group interactions (1 like interaction and 17 unlike interactions) are characterized to represent target experimental data of physical properties of pure fluids (vapor pressure, single-phase density, and vaporization enthalpy) and mixtures (vapor−liquid equilibria, liquid−liquid equilibria, solid−liquid equilibria, density, and excess enthalpy). The robustness of the model is assessed by comparing theoretical predictions with experimental data, mainly for oxolan-2-one, 5-methyloxolan-2-one, and oxepan-2-one (also referred to as γ-butyrolactone, γvalerolactone, and ε-caprolactone, respectively). The calculations are found to be in very good quantitative agreement with experiments. The proposed model allows for accurate predictions of the thermodynamic properties and highly nonideal phase behavior of the systems of interest, such as azeotrope compositions. It can be used to support the development of novel molecules and manufacturing processes.

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Section: Resultsmentioning

confidence: 99%

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

Bernet,

Wehbe,

Febra

et al. 2023

J. Chem. Eng. Data

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“…Owing to the close similarity of its combustion energy with that of ethanol (35 MJ L −1 ), γ‐valerolactone (GVL) is considered a fuel additive and a biofuels precursor; in addition, it is widely employed as flavor agent in food and perfumes industry, and as safe solvent. [ 160–164 ] Thanks to the large utilization and potential of GVL, the scientific community devoted many efforts in the development of efficient approaches toward its production. [ 73 ] Among the different pathways for the synthesis of GVL from biomass, the hydrogenation of levulinic acid (LA), or its esters, is the most studied ( Scheme 8 ).…”

Section: Lohcs In γ‐Valerolactone Productionmentioning

confidence: 99%

Liquid Organic Hydrogen Carriers (LOHCs) as H‐Source for Bio‐Derived Fuels and Additives Production

Valentini

Marrocchi

Vaccaro

2022

Advanced Energy Materials

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consumption combined with a resource efficient circular economy approach, with the final goal of minimizing the impact of health, safety, security and environment.In the design of a greener future, the replacement of depleting sources with renewable ones is at the center of a sustainable development. [2] Biomass is a natural, abundant, renewable, carbon-neutral source; its use represents a promising strategy to address the need for substituting fossil feedstock in the preparation of chemicals, fuels, and materials, besides energy production. [3][4][5][6][7][8][9][10][11][12][13][14] The major issues that limit the large-scale utilization of biomass in fuel production are the differences in cost and process efficiencies compared to those for fossil fuels. [15] After the Covid-19 crisis, this aspect has become even more evident, as reported by the International Agency of Energy, ultimately causing the first contraction in biofuel production over the past two decades. [16] The reduced transport fuel demand and the decreased petroleum-based fuel prices have transitorily lowered the economic interest for biofuel production. In this pandemic and emergency scenario, therefore, has emerged even more clearly the importance of developing efficient strategies for biomass conversion into fuels, making economically attractive the use of environmentally friendly renewable energy systems (Figure 1). [17] Among the plethora of biomass transformations, hydrogenation and hydrodeoxygenation reactions are widely used for decreasing the oxygen content of biomass-derived platforms to increase their potential as fuels. [18][19][20] In this context, as well as in the challenging goal of creating a decarbonized energy system, hydrogen plays a prominent role in the chemical industry. [21][22][23][24] It is important to notice that the vast majority of the worldwide hydrogen production (45-65 Mt/year) features a significant CO 2 footprint as a consequence of different hydrocarbon reforming processes (i.e., steam-reforming of fossil fuels, thermal cracking of natural gas, solar-thermal reforming of methane) or of coal gasification. [25] Several efforts have been directed during the past years toward the definition of possible effective approaches to a green H 2 production by water splitting. [26][27][28][29][30][31] To date, however, both water electrolysis and photo-driven water splitting are economically and energetically unfavorable, with a long way ahead to hold the promise of a zero-carbon energy system. Indeed, the associated energy demand as well as the low market prices of oxygen, inevitably co-produced from water electrolysis, hinder the shaping of a large-scale employment of this technology.Liquid organic hydrogen carriers (LOHCs) are attractive materials for their ability to generate in situ hydrogen that may be directly used to produce target biofuel precursors, fuels or fuel additives. Indeed, the replacement of fossil feedstock is an urgent necessity for shifting toward a carbon neutral energy economy. Several desired chemica...

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Isobaric Vapor–Liquid Equilibria for Binary Mixtures of Biomass-Derived γ-Valerolactone + Tetrahydrofuran and 2-Methyltetrahydrofuran

et al. 2020

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2-Methyltetrahydrofuran (2-MeTHF) can be utilized as a renewable fuel additive, a component of P-fuel, and an alternative solvent for synthesis and catalysis. Tetrahydrofuran (THF) has also been proposed as a blend component and a surfactant additive. Since γ-valerolactone (GVL), which has been identified as a promising renewable platform molecule, can be converted to 2-MeTHF, it could be considered as biomass originated feedstock for its production. In this sense, the corresponding vapor–liquid equilibrium data of these γ-valerolactone containing mixtures is important to model related separation processes. The temperature-dependent vapor pressures of 2-MeTHF and THF were determined and correlated by three-parameter Antoine and Clark–Glew equations. The isobaric vapor–liquid equilibrium of 2-MeTHF and GVL was determined at atmospheric (p = 101.3 kPa) and reduced (p = 50.7 kPa) pressures. The vapor–liquid equilibrium of GVL and THF was measured at p = 101.3 kPa. The experimental data were correlated with Wilson, NRTL, and UNIQUAC activity coefficient models, and the results were compared with UNIFAC model calculations. The correlated models were found suitable for representing the VLE data.

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Solubility behavior of γ-valerolactone + n-tetradecane or diesel mixtures at different temperatures

Cited by 9 publications

References 30 publications

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

Liquid Organic Hydrogen Carriers (LOHCs) as H‐Source for Bio‐Derived Fuels and Additives Production

Isobaric Vapor–Liquid Equilibria for Binary Mixtures of Biomass-Derived γ-Valerolactone + Tetrahydrofuran and 2-Methyltetrahydrofuran

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