Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data

Abstract

A coarse-grained intermolecular potential has been parametrized for phenyl-based molecules. The parametrization was accomplished by fitting to experimental thermodynamic data. Specifically, the intermolecular potentials, which were based on Lennard-Jones functional forms, were parametrized and validated using experimental surface tension, density, and partitioning data. This approach has been used herein to develop parameters for coarse-grained interaction sites that are applicable to a variety of phenyl-based molecules, including analogues of the amino acid side chains of phenylalanine and tyrosine. Comparison of the resulting coarse-grain model to atomistic simulations shows a high level of structural and thermodynamic agreement between the two models, despite the fact that no atomistic simulation data was used in the parametrization of the coarse-grain intermolecular potentials.

Refinement of a coarse-grained model of poly(2,6-dimethyl-1,4-phenylene ether) and its application to blends of PPE and PS

“…437 440 405 20 467 440 437 30 517 465 457 50 -504 470 80 -499 478 100 -522 480 It is clear from Figure 5 and Table 8 that the T g from the CG model corresponds well with atomistic model during the cooling process. Most T g are about [30][31][32][33][34][35][36][37][38][39][40] degrees higher than experimental data, [60,61] which is reasonable as the cooling rate in MD simulation is much faster than in experiment, and in simulations, all polymers have exactly the same molecular weight. Simulations for high-molecular-weight PPEs are also run using CG model and T g are calculated.…”

“…The CG model of PPE presented here is developed based on previous work by DeVane et al [36]. The model uses three types of coarse-grained beads for PPE, and each repeating unit is represented by four beads, leading to a mapping ratio of 4 CG sites to 18 atoms.…”

“…But the benzene rings in PPE chains are connected in their para-position with each other, therefore (Scheme 1), a three-bead ring is not appropriate. A CG model for phenyl-based molecules has been developed by DeVane et al, [36] which provides an alternative strategy for the construction of a CG model for PPE. However, PPE is not usually applied in its pure form, and PPE/PS is the most common PPE based blend in industry [37][38][39][40][41][42][43].…”

Computer Simulations of Soft Matter: Linking the Scales

“…In thermodynamic coarse graining approaches, individual elements of the CG interaction function are separately parameterized based on thermodynamic reference data such as solvation free energies and partitioning data, liquid densities, surface tension, etc. [65][66][67][68][69][70][71][72][73][74][75][76]. (These are usually experimental reference data, but in a multiscale simulation approach the reference data can of course also be obtained from an atomistic simulation, to keep the CG and atomistic level thermodynamically consistent).…”

Establishment of the coarse grained parameters for epoxy-copper interfacial separation

“…[18][19][20][21] The two parameters that describe the interfacial separation phenomenon are (1) the interaction energy required for the separation, c , and (2) the equilibrium distance between the interfacial materials at a minimum energy, r e . The parameterization are determined empirically by matching the physical quantity calculated from the coarse grained model to appropriate experimental data 22 or estimating the physical parameters from atomistic simulations. 23 Despite the importance in obtaining the parameters, characterization of the interface phenomenon is limited to mesoscopic scale due to the experimental difficulties.…”