Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8

The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]− complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4 molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences

The Open-Access Journal for the Basic Principles of Diffusion Theory, Experiment and Application Structural and transport properties of hydrogen in ZIF-22

ZIF-22 which has a structure similar to A zeolites [1, 2] is investigated in this work because of of its high selectivity for hydrogen with respect to other gases [1]. By using Molecular Dynamics simulations with the DL POLY package, structural and dynamical properties of hydrogen adsorbed in ZIF-22 are examined. Moreover, the adsorption of hydrogen in ZIF-22 is simulated by Gibbs-ensemble Monte-Carlo simulation studies. Figure 1: The density plot of hydrogen in one of the cavities of ZIF-22 The small window size turns out to be the most important reason for the high selectivity. The results are compared with experiments [1] and they are discussed by means of spatial density distributions

All-Atom Molecular Dynamics Simulations on a Single Chain of PET and PEV Polymers

Polyethylene vanillic (PEV), a bio-based material, has mechanical and thermal properties similar to polyethylene terephthalate (PET), the most common polymer used in industries. The present study aimed to investigate and compare their structural dynamics and physical data using a computational approach. The simple model of a single-chain polymer containing 100 repeating units was performed by all-atom molecular dynamics (MD) simulations with refined OPLS–AA force field parameters. As a result, the flexibility of the PEV structure was greater than that of PET. PET and PEV polymers had the predicted glass transition temperature Tg values of approximately 345 K and 353 K, respectively. PEV showed a slightly higher Tg than PET, consistent with current experimental evidence

Prediction of the Glass Transition Temperature in Polyethylene Terephthalate/Polyethylene Vanillate (PET/PEV) Blends: A Molecular Dynamics Study

Polyethylene terephthalate (PET) is one of the most common polymers used in industries. However, its accumulation in the environment is a health risk to humans and animals. Polyethylene vanillate (PEV) is a bio-based material with topological, mechanical, and thermal properties similar to PET, allowing it to be used as a PET replacement or blending material. This study aimed to investigate some structural and dynamical properties as well as the estimated glass transition temperature (Tg) of PET/PEV blended polymers by molecular dynamics (MD) simulations with an all-atom force field model. Four blended systems of PET/PEV with different composition ratios (4/1, 3/2, 2/3, and 1/4) were investigated and compared to the parent polymers, PET and PEV. The results show that the polymers with all blended ratios have Tg values around 344–347 K, which are not significantly different from each other and are close to the Tg of PET at 345 K. Among all the ratios, the 3/2 blended polymer showed the highest number of contacting atoms and possible hydrogen bonds between the two chain types. Moreover, the radial distribution results suggested the proper interactions in this system, which indicates that this is the most suitable ratio model for further experimental studies of the PET/PEV polymer blend