Modeling of the crystallization of isotactic polypropylene chains

Decoding the Structure–Property–Function Relationships in Covalent Organic Frameworks for Sustainable Battery Design

“…It is obvious from the previous discussion that the binding energy (Δ E ) between the COF structures and the metal ions plays an important role in controlling the transport and storage characteristics of these ions. This can be evaluated by considering the cohesive energies of the metal ions and the COF structures from the molecular simulations according to the following equation: , where ϕ i refers to the mole fraction of component i and CED i refers to the cohesive energy density of system i , defined as the energy required to break all the intermolecular physical links in a unit volume, and is given by which can be estimated readily from the simulation data by calculating the energy of the parent COF structure in bulk with the periodic boundary conditions implemented, E bulk , and the energy of the isolated structure in a vacuum, E vac , according to …”

Conformational analysis investigation into the influence of nano-porosity of ultra-permeable ultra-selective polyimides on its diffusivity as potential membranes for use in the "green" separation of natural gases

“…Various conformational properties of the investigated polymeric systems evaluated using RIS Metropolis Monte Carlo methods, RMMC, available through the Conformer module® as part of Materials Studio® Package from Accelrys, inc. [16][17][18]. Unlike traditional rotational isomeric states methods, RMMC methods allow torsion angles to vary continuously and therefore do not impose the assumption of discrete rotational states.…”