Aquil Frost, Environmental Engineering, Central State UniversityGraduate Student Mentor: Abishek Venkatakrishnan John Lewnard, Mechanical Engineering,

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Presentation transcript:

Aquil Frost, Environmental Engineering, Central State UniversityGraduate Student Mentor: Abishek Venkatakrishnan John Lewnard, Mechanical Engineering, University of CincinnatiFaculty Mentors: Dr. Kelly Anderson and Dr. Vikram Kuppa Anne Shim, Biomedical Engineering, The Ohio State University The Degree of Polymerization, Surface Roughness, and Interactive Energy Impact Polymer Adsorption Introduction Polymer adsorption onto surfaces is an important process in many applications of products such as adhesives, paints, and plastics. Simulations have been run to study the adsorption of polymers onto completely smooth surfaces, though all surfaces are rough on the nano-scale. The goal of this research is to find whether the degree of polymerization, surface roughness, and/or interactive energy effect polymer adsorption in order to better explain the macro-scale properties of polymer adsorption. Method Conclusions Acknowledgements Results Polymer Generation using CSurface Generation using MATLAB Run Simulations using LAMMPS and VMD (Large-Scale Atomic/Molecular Massively Parallel Simulator and Visual Molecular Dynamics Analyze Simulations Controlled Variables Polymer bond length Polymer bond angle Polymer density Surface bond length Ratio of surface atoms to surface area Amplitude of surface We would like to thank the University of Cincinnati, in conjunction with the National Science Foundation, for funding this program. We would also like to thank our faculty mentors and graduate student mentor for their guidance and support. Degree of PolymerizationSurface RoughnessInteractive Energy Density of Short and Long Polymers on Surface A Short Polymer Long Polymer Density of Short and Long Polymers on Surface B Independent Variables Degree of polymerization Wavelength of surface Interactive energy parameter Dependent Variables Degree of adsorption, measured by the polymer’s distance from the surface Density profile compiled for each polymer-surface system Average center of mass calculated for each chain length in each polymer-surface system Polymer lengths, surface types, and interactive energies compared to find adhesion properties With high degree of polymerization : increased surface roughness caused decreased adsorption. With low degree of polymerization : increased surface roughness caused increased adsorption. With high surface roughness: increased degree of polymerization caused decreased adsorption. With low surface roughness: increased degree of polymerization caused increased adsorption. Increasing the interactive energy parameter caused increased adsorption universally. Figure 1: Generated polymers Short Polymers: monomers per chain Long Polymers: monomers per chain Figure 4: Polymer adsorption onto a sinusoidal surface Figure 5: Density profile for surface A Figure 6: Density profile for surface B Density of Short Polymers on Surface A and Surface B Figure 7: Density profile for short polymers Surface A Surface B Density of Long Polymers on Surface A and Surface B Figure 8: Density profile for long polymers Surface A Surface B Figure 2: Surface A Amplitude: 5 Å Wavelength: 25 Å Figure 3: Surface B Amplitude: 5 Å Wavelength: 37.5 Å Figure 9: Density profile for varying epsilons Density of Short Polymers on Surface A with varying Interactive Energies Figure 10: Density profile for varying epsilons Density of Short Polymers on Surface B with varying Interactive Energies