Simulation Studies of Zwitterionic and Amphiphilic Polymer Surfaces for Antibiofouling and Fouling Release
Abstract
Marine biofouling occurs through the attachment of biomolecules and microorganisms, such asbacteria, mussels, barnacles, algae and seaweed, onto ship hulls. Biofouling poses problems to the US Navy, as it gives rise to an increase in the hydrodynamic drag on vesc antifouling coatings cause contamination of the environment. This proposal will focus on two most promising non-toxic biofouling-combating materials for marine vessels surface coating: zwitterionic and amphiphilic materials. Zwitterionic materials, which contaiostatic interactions with water, and exhibit outstanding resistance to biofouling.Amphiphilic materials, which combine both hydrophilic and hydrophobic components in onechemical architecture, confuse biofoulers during settlement (attachment) and adhesion. Four types of antibiofouling zwitterionic materials will be studied: trimethylamine N-oxide (TMAO)-derived zwitterionic polymers, poly(phosphorylcholine), poly(sulfobetaine), and poly(carboxybetaine). In addition, amphiphilic surfaces of mixed PEG/alkane, PEG/fluorinated chains, TMAOdervied/fluorinated chains, and amphiphilic peptoid-grafted PDMS coating surfaces will be studied to reveal their antibiofouling and fouling release mechanisms.The goal of this proposed research is to study how coating surfaces of zwitterionic and amphiphilic materials interact with water, electrolytes and biofoulers (peptide, protein and polysaccharide) by using multiscale simulations (quantum, atomistic and mesoscopic), the Statistical Mechanics theory, and a virtual visualization tool. The hypothesis is that surfaces biofouling-combating functionality is determined by surfaces hydration, chemistry and morphology, which can be controlled by adjusting polymer chains properties (charge distribution, hydrophilic/hydrophobic components distribution, chemistry, rigidity, length and packing density) and the solvent environment (pH, ions and temperature). The objectives include understanding zwitterionic and amphiphilic polymer surfaces structures and interactions with (1) water and electrolytes, (2) proteins and peptides, and (3) polysaccharides.This proposal is innovative in two aspects: (1) Different from traditional computer simulations that focus only on a single perspective, a novel integration of approaches (simulations, theory and visualization) will be used to generate more comprehensive insights on the mechanisms ofcombating biofouling. Combined conventional and ReaxFF molecular dynamics simulations willprovide more accurate description of the polarization effect and surface hydration. The StatisticalMechanics theory aided with molecular dynamics simulations will interpret more clearly theunderlying physics of the polymer chaintion, which moleculardynamics simulations alone cannot achieve. The mesoscopic dissipative particle dynamicssimulations will predict block copolymer phase morphology. The virtual visualization tool canhelp with better understanding of the materials structure-function relationship; (2) This proposed research will be the first of its kind to systematically investigate the molecular structure and interfacial behavior of important marine antibiofouling and fouling release materials (zwitterionic and amphiphilic polymers) using simulations at the microscopic level. Therefore, this proposed work will provide important knowledge for the rational design of non-toxic, effective antibiofouling/fouling release materials for ship hull coatings. It holds great future relevance to and impact on Naval and DoD capabilities. This project will also provide research opportunities for underrepresented students at an HBCU institution.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- May 08, 2020
- Source ID
- N000142012215
Entities
People
- Tao Wei
Organizations
- Howard University
- Office of Naval Research
- United States Navy