Binding affinity between small molecules in solvent and polymer film using molecular dynamics simulations

Lin, Enqiang; You, Xiaorong; Kriegel, Robert M.; Moffitt, Ronald D.; Batra, R.C.

doi:10.1016/j.colsurfa.2017.02.075

Cited by 10 publications

(3 citation statements)

References 33 publications

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“…Energetic parameters describing the bonded and non-bonded interactions for GO and BPEI molecules were adopted from the OPLSAA forcefield [ 62 ] while the TIP3P explicit solvent model was used for water [ 63 ]. The OPLSAA forcefield in conjunction with the TIP3P model for water has previously been utilized for the description of oxidized forms of graphene [ 64 , 65 ], branched PEI polymers [ 66 ] and Cl − ions [ 64 ] in aqueous media. All simulations were performed using the GROMACS package [ 61 ], with periodic boundary conditions applied in all dimensions.…”

Section: Methodsmentioning

confidence: 99%

Morphology and Dynamics in Hydrated Graphene Oxide/Branched Poly(ethyleneimine) Nanocomposites: An In Silico Investigation

2023

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Graphene oxide (GO)—branched poly(ethyleneimine) (BPEI) hydrated mixtures were studied by means of fully atomistic molecular dynamics simulations to assess the effects of the size of polymers and the composition on the morphology of the complexes, the energetics of the systems and the dynamics of water and ions within composites. The presence of cationic polymers of both generations hindered the formation of stacked GO conformations, leading to a disordered porous structure. The smaller polymer was found to be more efficient at separating the GO flakes due to its more efficient packing. The variation in the relative content of the polymeric and the GO moieties provided indications for the existence of an optimal composition in which interaction between the two components was more favorable, implying more stable structures. The large number of hydrogen-bonding donors afforded by the branched molecules resulted in a preferential association with water and hindered its access to the surface of the GO flakes, particularly in polymer-rich systems. The mapping of water translational dynamics revealed the existence of populations with distinctly different mobilities, depending upon the state of their association. The average rate of water transport was found to depend sensitively on the mobility of the freely to move molecules, which was varied strongly with composition. The rate of ionic transport was found to be very limited below a threshold in terms of polymer content. Both, water diffusivity and ionic transport were enhanced in the systems with the larger branched polymers, particularly with a lower polymer content, due to the higher availability of free volume for the respective moieties. The detail afforded in the present work provides a new insight for the fabrication of BPEI/GO composites with a controlled microstructure, enhanced stability and adjustable water transport and ionic mobility.

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Section: Methodsmentioning

confidence: 99%

Morphology and Dynamics in Hydrated Graphene Oxide/Branched Poly(ethyleneimine) Nanocomposites: An In Silico Investigation

2023

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“…Description of the energetic parameters for all molecules apart from water (which was taken into account explicitly), was based on the OPLS-AA forcefield 62 . This forcefield has been used to parameterize oxidized forms of graphene [63][64][65][66][67] , branched poly(ethyleneimine) molecules 68 and other imine-based dendritic polymers 69 . Water molecules were parameterized using the TIP3P model 70 .…”

Section: Figure 1 (A)mentioning

confidence: 99%

Molecular dynamics simulations of hyperbranched poly(ethylene imine)–graphene oxide nanocomposites as dye adsorbents for water purification

Tanis

Kostarellou

Karatasos

2021

Phys. Chem. Chem. Phys.

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“…20 Molecular simulation studies devoted to the direct migration or interaction of substances into and/or from surrounding solvents are less numerous due to the larger computational resources required to model the larger number of atoms required for these simulations. As an example of such works, Lin et al 21 have calculated the binding affinity of watersolvated small molecules on polymer films to characterize the adsorption of these substances in barrier materials. In a more relevant study, Zhang et al 22 evaluated the migration, solubility, and diffusivity of bisphenol A (BPA) into three different solvents, revealing that the solvent molecular size and the polymer/solvent solubility play an important role in the monomer leaching due to the modification of the polymer inherent porosity.…”

Section: ■ Introductionmentioning

confidence: 99%

Nanoscale Simulation of Plastic Contaminants Migration in Packaging Materials and Potential Leaching into Model Food Fluids

Mileo,

Krauter,

Sanders

et al. 2024

Langmuir

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Polymers are the most commonly used packaging materials for nutrition and consumer products. The ever-growing concern over pollution and potential environmental contamination generated from single-use packaging materials has raised safety questions. Polymers used in these materials often contain impurities, including unreacted monomers and small oligomers. The characterization of transport properties, including diffusion and leaching of these molecules, is largely hampered by the long timescales involved in shelf life experiments. In this work, we employ atomistic molecular simulation techniques to explore the main mechanisms involved in the bulk and interfacial transport of monomer molecules from three polymers commonly employed as packaging materials: polyamide-6, polycarbonate, and poly(methyl methacrylate). Our simulations showed that both hopping and continuous diffusion play important roles in inbound monomer diffusion and that solvent−polymer compatibility significantly affects monomer leaching. These results provide rationalization for monomer leaching in model food formulations as well as bulky industry-relevant molecules. Through this molecular-scale characterization, we offer insights to aid in the design of polymer/consumer product interfaces with reduced risk of contamination and longer shelf life.

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Binding affinity between small molecules in solvent and polymer film using molecular dynamics simulations

Cited by 10 publications

References 33 publications

Morphology and Dynamics in Hydrated Graphene Oxide/Branched Poly(ethyleneimine) Nanocomposites: An In Silico Investigation

Morphology and Dynamics in Hydrated Graphene Oxide/Branched Poly(ethyleneimine) Nanocomposites: An In Silico Investigation

Molecular dynamics simulations of hyperbranched poly(ethylene imine)–graphene oxide nanocomposites as dye adsorbents for water purification

Nanoscale Simulation of Plastic Contaminants Migration in Packaging Materials and Potential Leaching into Model Food Fluids

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