NVT Simulation Data Analysis

Considering Table 2, of the NVT simulation data, a trend occurs among the three pentane isomers. The trend that is exhibited in Table 2 is evaluated through the values of the isomers in van der Waals energy, coulombs, and sum of bond energies. The values indicate that pentane has the largest of van der Waals energy, coulomb, and sum of bond energies in comparison to the isomer isopentane that had the lowest of all the values. With the values for pentane to be the highest, this can be in result from its structure. The structure of pentane is a linear, 5-carbon aliphatic chain. Due to its linear structures, its surface area is larger, allowing for interactions between neighboring molecules to occur, such as forming tight, well compacted layers,

From the NVT simulation data, the values determined that of the three pentane isomers, 1,3-propanediol had the largest of boiling points and enthalpy of vaporization. With the values of the 1,3-propanediol being the largest, this again can be as a result of its structural similarity to isomers of pentane: isopentane and neopentane. The structure of 1,3-propanediol is a linear, 3-carbon diol chain. Due to its linear structure, strong dipole-dipole interactions begin to occur that involve the hydrogens of the compound to be attached to an oxygen, nitrogen, or fluorine atom, causing a strong electrostatic attraction to occur between the oxygen and hydrogen atoms. This interaction results in the compound to have the highest boiling point and enthalpy of vaporization compared to the isomers pentane and

Of the three isomers, the compound neopentane was expected to be the lowest of the three based upon its overall structure. However, when the data of the cubic box was corrected, the data determined that the compound neopentane was the lowest. A reason for this possible outcome could be due to using the molecular dynamic simulation when determining the compound’s phase change and bond energy. When looking at the NPT simulation, the temperature had a phase change at a temperature of 380K and completed its change until it reached a temperature of 390K, scientific literature values this at 283K instead, bringing possible sources of error into question using the molecular dynamic program.5 Lastly, when observing the bond energies in the compound neopentane in the NPT simulation between temperatures 273K and 400K, the energies that had changed were the compounds’ total bond, bond stretch, and bend whereas the other energies of the compound remained the same while temperature had increased. With the use of the molecular dynamic simulation, it was successful in understanding what occurs and what happens in a specific compound, such as its bond energies, charges, van der Waals forces,