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The cohesive zone parameters have been obtained from atomistic simulation.
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Owing to the very high concentration of components in ionic liquid, the transport of lithium ions is described by the mutual diffusion phenomena using Maxwell-Stefan diffusivities, which are obtained from atomistic simulation.
The bonded structural probability distribution functions (PDFs) and non-bonded pair correlation function (PCF) of the CG beads were obtained from the atomistic simulation results.
From the calculation above, a realistic interaction parameter between the CNT, PE, and PLLA pair in DPD can be obtained from a Flory-Huggins parameter using an atomistic simulation (MD).
P q) can be obtained from either accumulative counts derived in a short atomistic-MD simulation data or a statistical analysis of experimental structures from the PDB.
However, they certainly neglect specific interactions, such as hydrogen bond formations and provide no relevant atomistic details regarding the solvent and membrane molecules when compared to the details that can be obtained from all-atom molecular dynamics simulations.
They were obtained from Dr. Andrew Boyd.
Cisplatin was obtained from Pfizer.
Water is obtained from boreholes.
Camptothecin was obtained from Calbiochem.
LPS was obtained from Sigma.
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