Demonstration of the Formation of the Caffeine-Dichloromethane-water Emulsion using Quantum Chemistry

Researchers have been concerned with the subsequent study of caffeine extraction. The objective of this article was to demonstrate how the caffeine-dichloromethane-water emulsion is formed. We use the theory of the electron transfer coefficient (ETC) as the cornerstone of our research. All the simulations of the interactions of the substances involved were calculated with the hyperchem simulator. The emulsion is formed because the ETC = 36,196 of the caffeine-CH2Cl2 interaction is the lowest of the cross-band interactions of the mixture. It will expect massive amounts of caffeine emulsified with CH2Cl2 and water. In conclusion, the gravitational well and the quantum well of caffeine coincide in being the lowest of all the wells calculated. It means that both CH2Cl2 and H2O will not destroy caffeine. That is, caffeine will be kept as a pure substance even after extraction with these two solvents. Although CH2Cl2 extracts more caffeine, due to its low ETC, the product for human consumption can be contaminated.


I. INTRODUCTION
Researchers have been concerned with the subsequent study of caffeine and catechins in the biomass of green tea using an optimized SFE (supercritical fluid extraction) method. The SFE of caffeine was carried out at different pressures (10,20,25,30 MPa), temperature (30, 40, 50, 60 ° C) and extraction periods (1, 2, 3, and five h) for 10 g of sample. Caffeine extract yields and purity were optimized for successful separation. Optimal conditions for the extraction of caffeine were 25 MPa of pressure at 60 ° C for three h of extraction period. [1][2][3] In other experiment investigators extracted caffeine with CHCl3 from the aqueous solution obtained by treating guarana powder with HCl, followed by filtration and alkalization. Using the melting point and thin layer chromatography, they verified the purity of the isolated caffeine.
[4] A sequential statistical mixture allowed the optimization of extraction systems and mobile phase solvents to increase the differences detected in the metabolites of plants. [5][6][7][8][9] The objective of this article was to demonstrate how the caffeine-dichloromethane-water emulsion is formed using calculations made with the hyperchem simulator.

II. MATERAILS Y METHODS
We use the theory of the electron transfer coefficient as the cornerstone of our research. All the simulations of the interactions of the substances involved were calculated with the hyperchem simulator. We use the semi-empirical method PM3 specifically. It has used this methodology in many projects carried out and published. [10][11][12][13][14][15][16] Table 1 shows an extract from table 2. It shows the ETCs of pure substances in descending form according to the depth of the quantum wells. It can be noted that caffeine is the most stable substance of all because it is in the deepest well.  Table 2 shows all the possible interactions taken from two in two of these three pure substances. Interaction 9 has an ETC = 31.933. This value is the lowest of the nine calculated interactions and tells us that caffeine is the most stable substance. The other interactions are given according to their depth in the quantum well; they increase their instability until they reach the number CH2Cl2-H2O. The most unstable substance is the substance with the highest energy. Figure 1, shows us the difference between the ETC of CH2Cl2 and caffeine is 44.115 units of ETC. The CH2Cl2 is unstable; moreover, it falls to the bottom of the caffeine well and rises to it forming a new interaction of 4.263 units above. This new Caffeine-CH2Cl2 interaction has an ETC of 36.196. In this new interaction, CH2Cl2 remains as an oxidizing agent of caffeine. The different interaction was calculated, where caffeine is an oxidizing agent; ETC = 67.721. Because nature always seeks the least energy, CH2Cl2 is more likely to be the oxidizing agent. The zone in which the two interactions of CH2Cl2-Caffeine, Caffeine-CH2Cl2, are located is of average probability. That is, they do not go beyond the limits of their pure substances   In Figure 3, a different pattern of the H2O-CH2Cl2 mixture can be observed. In this case, the H2O-CH2Cl2 interaction has the lowest ETC. In contrast, the inverse interaction goes out of the upper limit. Therefore, the CH2Cl2-H2O interaction falls in the area of least or nil probability. With these observations we can launch two hypotheses. H1 "CH2Cl2 is an oxidizing agent of H2O. H2O cannot be an oxidizing agent of CH2Cl2." H2 "CH2Cl2 highly soluble in water"

Fig. 3 Measures of the ETCs of the quantum well of the interaction dichloromethane and water.
We went to the laboratory to check our hypothesis. We find some controversies. In Figure 4, a mixture of caffeine + CH2Cl2 + H2O is shown. In it, an unexpected emulsion is observed. The first time the emulsion is very homogeneous. In the second moment, it was left to rest, and two distinct phases were observed. The bottom phase has an emulsion, and in the upper part, only a caffeine solution with water is shown. We made a mixture of H2O-CH2Cl2 shown in figure 5. In this figure, it can be seen that the CH2Cl2 was located at the bottom of the flask and the H2O above. This phenomenon occurs due to the gravitational field since CH2Cl2 is heavier than H2O.

International Journal of Advanced Engineering, Management and Science (IJAEMS)
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The emulsion is formed because the ETC = 36,196 of the caffeine-CH2Cl2 interaction is the lowest of the crossband interactions of the mixture. Expect copious amounts of caffeine emulsified with CH2Cl2 and water. In other words, caffeine is entrained by the CH2Cl2 at the bottom of the flask due to the molecular weight of both. They do not separate due to their lower ETC of the crossed bands (Table 3).
In contrast, the CH2Cl2-H2O interaction has a lower ETC of its binary mixture. Therefore, it also sticks to caffeine forming a trio. It can be said that the caffeine molecule acts as an emulsifying agent (or coupling agent) of CH2Cl2 and H2O.
The ETC = 43.019 is the lowest of the caffeine mix with H2O traps caffeine in the water. They are located above the emulsion due to the molecular mass of the interaction.

IV. CONCLUSION
The gravitational well and the quantum well of caffeine coincide in being the lowest of all the wells calculated. It means that both CH2Cl2 and H2O will not destroy caffeine. That is, caffeine will be kept as a pure substance even after extraction with these two solvents (ETC = 33,933). On the other hand, due to its mass and the gravitational well, the caffeine will precipitate in any of the solvents. Although CH2Cl2 extracts more caffeine, due to its low ETC = 36.196, the product for human consumption can be contaminated.