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Molecules 2020, 25, 5572 17 of 26 and the chain length, the class to which the triglyceride belongs is also considered. In particular, triglycerides are divided into four classes, which depend on the number of different acyl groups the triglyceride contains and their position in the chemical structure. In the latest years, Molecular Dynamics (MD) approaches have risen to prominence as reliable methods to predict the physical properties and the arrangements of molecules in the solid and liquid state. MD methods seem to predict well those physical properties that are highly dependent on the molecular arrangement, such as the density and the viscosity. A few studied in the literature have successfully predicted these properties for triglycerides [60,61]. More recently, Pink et al. [62] attempted to predict the ∆H of trilaurin through molecular dynamic simulations, but found that their results were consistently underestimating the ∆H of the solid-liquid transition. The authors suspect this to be due to the underlining assumption that all excited states are represented by one average state. Pizzirusso et al. [63] predicted the density and melting points of tristearin and tripalmitin mixtures through a coarse-grain modelling approach and found a qualitative agreement with data published in the literature. While the density and viscosity are properties mostly dependent on the arrangement of the molecules, the melting points and ∆H are strongly influenced by other factors as well, such as for example the carbon number, the degree of unsaturation, the degree of rotational freedom and the level of symmetry. This could be the reason behind the low accuracy of the results obtained so far with MD on the thermal properties. mInstead, MD methods’ strength is in the prediction of the interactions between molecules, and as such have been widely employed to simulate the triglycerides’ behaviour in oil-water systems as surfactants and in emulsions, rather than to predict their thermophysical properties [64–66]. Despite their accuracy, MD approaches present the severe disadvantage of requiring prior extensive information on the physical properties and crystalline arrangements of the molecules. Therefore, up to 2017, according to Moorthy et al. [57], the GC-method was still the most comprehensive resource to predict the thermochemical properties of pure triglycerides. However, it presents the disadvantage of requiring prior knowledge on the specific position of each group in the molecule. Adjustments and developments to overcome this issue are currently being made and extensive research on the topic is being performed. 5. Triglycerides as PCMs Very few studies have been conducted on triglycerides as possible PCMs for latent heat storage applications. However, organic materials such as esters and fatty acids have recently gained the interest of researchers owing to their low toxicity, sustainability and availability from renewable feedstock [44,50,51]. Nevertheless, compared to other classes of organic materials triglycerides have been overlooked for energy applications due to their complex behaviour in terms of polymorphism which can lead to unreliable results when not controlled properly. Generally, as shown in the previous pages and tables, triglycerides cover a wide range of temperatures from the subzero region up to approximately 90 ◦C. In particular, SST and SAT present higher enthalpies of fusion and higher thermal stabilities compared to UST. Many SST in their β phase are characterized by attractive phase change enthalpies, such as for example trilignocerin or tristearin with ∆H ≥ 190 J/g. In this regards, several SST reported in this study could prove to be interesting candidates as PCM for mid temperature applications (50 to 100 ◦C). Some examples are the storage of excess heat, the provision of domestic hot water and the waste heat recovery in thermal batch processes in the food and beverage industry to improve the energy efficiency [67–69]. In fact, only few bio-based, non-flammable, non-toxic and sustainable organic materials with Tm ≥ 80 ◦C with high energy densities have been tested for such applications, and they generally comprise of carboxylic acids or sugar alcohols, which present the disadvantage of being more reactive and prone to corrosivity than triglycerides [68]. The main materials used for mid temperature applications at the moment are salt hydrates, which present the advantage of possessing very high ∆H (generally between 150–250 J/g). As canPDF Image | Triglycerides as Novel Phase-Change Materials
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