Prediction of the flash points of binary biodiesel mixtures from molecular structures

Yao, Jun; Pan, Yong; He, Hongpeng; Yi, Fan; Jiang, Jiajia

doi:10.1016/j.jlp.2020.104137

Cited by 12 publications

(3 citation statements)

References 24 publications

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“…Cloud point (CP) is the lowest possible temperature at which the wax in the fuel first crystallizes and develops a cloudy appearance. CP is the most common criterion used to set the low-temperature fuel control [109]. Since different generations of biodiesel production use different feedstocks, different feedstocks have different fatty acid compositions; therefore, the CP of the produced biodiesel will vary with the feedstock [110].…”

Section: Feedstocks and Properties Of First-generation Biodieselmentioning

confidence: 99%

A Comprehensive Review of the Properties, Performance, Combustion, and Emissions of the Diesel Engine Fueled with Different Generations of Biodiesel

Zhang

Zhong

et al. 2022

Processes

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Due to the increasing air pollution from diesel engines and the shortage of conventional fossil fuels, many experimental and numerical types of research have been carried out and published in the literature over the past few decades to find a new, sustainable, and alternative fuels. Biodiesel is an appropriate alternate solution for diesel engines because it is renewable, non-toxic, and eco-friendly. According to the European Academies Science Advisory Council, biodiesel evolution is broadly classified into four generations. This paper provides a comprehensive review of the production, properties, combustion, performance, and emission characteristics of diesel engines using different generations of biodiesel as an alternative fuel to replace fossil-based diesel and summarizes the primary feedstocks and properties of different generations of biodiesel compared with diesel. The general impression is that the use of different generations of biodiesel decreased 30% CO, 50% HC, and 70% smoke emissions compared with diesel. Engine performance is slightly decreased by an average of 3.13%, 89.56%, and 11.98% for higher density, viscosity, and cetane, respectively, while having a 7.96% lower heating value compared with diesel. A certain ratio of biodiesel as fuel instead of fossil diesel combined with advanced after-treatment technology is the main trend of future diesel engine development.

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Section: Feedstocks and Properties Of First-generation Biodieselmentioning

confidence: 99%

A Comprehensive Review of the Properties, Performance, Combustion, and Emissions of the Diesel Engine Fueled with Different Generations of Biodiesel

Zhang

Zhong

et al. 2022

Processes

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“…Advances of the Simplex approach related to modeling of mixtures and interpretation of QSAR models were highlighted in two highly cited perspectives of QSAR field [142,143]. [133][134][135] Properties of the nanosystems [136]…”

Section: Discussionmentioning

confidence: 99%

Simplex representation of molecular structure as universal QSAR/QSPR tool

et al. 2021

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We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described. The advantages of utilizing this methodology, especially for the interpretation of QSAR/QSPR models, are presented in comparison to other fragmentary methods of molecular structure representation. The utility of SiRMS is demonstrated not only in the standard QSAR/QSPR applications, but also for mixtures, polymers, materials, and other complex systems. In addition to many different types of biological activity (antiviral, antimicrobial, antitumor, psychotropic, analgesic, etc.), toxicity and bioavailability, the review examines the simulation of important properties, such as water solubility, lipophilicity, as well as luminescence, and thermodynamic properties (melting and boiling temperatures, critical parameters, etc.). This review focuses on the stereochemical description of molecules within the simplex approach and details the possibilities of universal molecular stereo-analysis and stereochemical configuration description, along with stereo-isomerization mechanism and molecular fragment “topography” identification.

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“…A few authors have developed more accurate models for biodiesel blends through QSPR and ANN. Yao et al, 146 for example, applied the QSPR method to develop models for predicting the FP of binary biodiesel mixtures. In this model, nonadditive SiRMS descriptors were used to represent structural characteristics of biodiesel mixtures and to develop FP models.…”

Section: Empirical Modelsmentioning

confidence: 99%

Mixture Flash Point Calculation: Recent Advances and a Closer Look at Biodiesel

Costa do Nascimento,

Souza,

Hentges

et al. 2024

ACS Chem. Health Saf.

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To safely handle, transport, and store flammable or combustible liquids, such as biodiesel and its blends, it is important to have knowledge of a few physical-chemical properties. The Flash Point is an important one, as it is related to the flammability of the fuel blend. It can be experimentally measured through open cup or closed cup standard procedures. However, due to the usual scarcity of experimental data for multicomponent systems, developing a model to predict flash points of mixtures is of interest. To do so, there are a few possible approaches, which include empirical regression of data, vapor pressure-based methods, and QSPR. When it comes to mixtures, the most popular modeling method is based on vapor pressure, which usually employs LeChatelier's rule and vapor−liquid equilibria (VLE) calculations to flash point prediction. Generally, a γ−φ approach is adopted to describe the VLE behavior, although some authors have shown interest in φ−φ approaches. In recent years, studies on QSPR for FP prediction of mixtures have evolved, which represents an advance toward more generalized FP prediction models. Additionally, COSMO type models have been gaining attention in FP prediction, usually associated with vapor pressure models or even empirical models. When it comes to biodiesel though, not much progress has been made since 2014, with just a few works being published since then. This paper seeks to review advances made in FP prediction methods for mixtures in general, while giving attention to those involving biodiesel and petro-diesel.

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Prediction of the flash points of binary biodiesel mixtures from molecular structures

Cited by 12 publications

References 24 publications

A Comprehensive Review of the Properties, Performance, Combustion, and Emissions of the Diesel Engine Fueled with Different Generations of Biodiesel

A Comprehensive Review of the Properties, Performance, Combustion, and Emissions of the Diesel Engine Fueled with Different Generations of Biodiesel

Simplex representation of molecular structure as universal QSAR/QSPR tool

Mixture Flash Point Calculation: Recent Advances and a Closer Look at Biodiesel

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