![]() ![]() Contrarily, the micelles where the temperature was lowered to 25 ☌ are now showing some fluctuations. Looking now at system B under the same strategy, its organizations, when heated, reveal now stable and overlapped curves where they previously weren’t ( Figure 5 and Figure 7). Having that said, stability was not acquired throughout the whole 200 ns, especially in the bilayer-like organization, and as such, no major information can be interpreted from such an unstable system. At 70 ☌, much of the same is happening, with a noticeable more stable behaviour and a distinctive attitude in the randomised system where the roles seem to switch when HEP seems to tend towards a micelle, ISO13 behaves in a layered-like fashion. At 25 ☌, the superstructures remain as the initial design, with the exception of the randomised system. ![]() These systems only appear more stable in the micellar and randomised initial structures, and this system’s molecules appear to self-assemble in an aggregate structure. ![]() The bilayer-like system at 25 ☌ is still presenting unstable behaviour, and looking at its 70 ☌ counterpart, the inner blue line representing ISO13, is converging to a micelle-like structure first, whilst the outer ester, less hydrophobic, is still in a pattern representing a layer. Similarly, for system B, the arrangements were not completely equilibrated at 100 ns of simulation time (more perceptible in Figure S4 with zoom-in at every 20 ns), being more stable when approaching 200 ns, as seen in Figure 5. These results come to further ascertain the position of computational chemistry and Molecular Dynamics Simulations as an important part of R&D processes in modern sciences and investigation. In the end, all systems converged towards micelle-like structures. The systems went through an initial simulation at 25 ☌ and at 70 ☌, then a temperature switch took place (25 ☌ « 70 ☌), then a shock to 200 ☌, and finally a Simulated Annealing protocol reaching 250 ☌. Both systems were subjected to a 3-step thermal regulation strategy. Two systems were tested, A and B, where the former is composed of one ester (Dipentaerythrityl Hexa C5 Acid Ester) and the latter by an ester combined with an alkane (Triheptanoin and C13-Isoalkane) all three molecules are commercially available and widely used. Additionally, an equilibration protocol was developed to measure the distribution and densities of these silicone alternatives to determine how they behave in relation to their counterparts, using molecular dynamics simulations. This study introduces the development of a computational methodology that will aid the research of silicone alternatives, disclosing their structural performance in a formulation. However, the research and development stages of finding these alternatives can be an expensive, time-consuming, and often wasteful process that turns this task into a laborious procedure. The current reality asks for an ever-increasing need for natural and sustainable replacements for synthetic compounds in all fields of modern consumer products. The world of cosmetics is an always-evolving field with constant updates on its formulation components. ![]()
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