Simulation Studies of New Zwitterionic and Amphiphilic Materials
Abstract
The attachment of biomolecules and microorganisms onto ship hulls introduces marine biofouling. Biofouling poses problems to the USNavy, as it gives rise to an increase in the hydrodynamic drag on vessels# sailing and causes corrosion of vessels# metal surfaces.New environmentally benign coating materials are highly desired to replace traditional toxic materials. The goal of this proposal is to study the antibiofouling and fouling release mechanisms of new zwitterionic materials (with fluorinated groups and with different delocalized charges), crosslinked zwitterionic hydrogels, and amphiphilic materials (with peptoid chains) using multiscale simulations combined with machine learning and 3D visualization technology. The hypotheses are that surface#s biofouling-combating functionality is determined by surface#s hydration and structure, which can be controlled by adjusting polymer chain#s properties (chemistry, charge distribution and hydrophilic/hydrophobic components# distribution)and zwitterionic hydrogels# mechanical properties are correlated with crosslinked structures. The objectives include understanding (1) the effects of molecular chemistry, structure and charge delocalization on the hydration and interactions with salts for zwitterionic monomers at the quantum and atomistic levels; (2) the effects of salts, polymer surface#s structure and interfacial hydration on their biofouling mitigation activities at the molecular level; (3) the mechanism of crosslinked zwitterionic hydrogels# strong mechanical properties. This proposal is innovative in threeaspects: (1) General computer simulations focus only on a single perspective, whereas our novel integration of approaches (simulations, machine learning and visualization) can provide comprehensive insights on fouling mitigation mechanisms from multiple aspects. Multiscale simulations (quantum-based ab initial molecular dynamics (AIMD), atomistic MD, discontinuous MD (DMD), and coarse-grainedMD (CGMD)) will beused to elucidate the structures of proteins/peptides, surface#s hydration and surface-protein/peptides# interactions at the quantum, atomistic and mesoscopic scales. The proposed study will provide new knowledge of antibiofouling mechanism by varying charge dislocation of cations in zwitterionic materials. It will also illuminate how to achieve combined antibiofouling and fouling release functionalities by introducing fluorinated groups into zwitterionic groups and integrating peptoids and fluorinated polymer chains; (2) This proposed study will be the first of its kind to investigate the unknown mechanism of the high mechanical strength of antibiofouling crosslinked zwitterionic hydrogels using theoretical simulations. Our unique in-house developed software of polymer crosslinking based on atomistic MD simulations will be applied to simulate the complex crosslinked polymer network structure; (3) This proposed study will provide new insights into the fouling and fouling release mechanism by elucidating the relationship between protein/peptides# structural changes and their interactions with surfaces. Our unique machine learning analysis will be employed to analyze the simulated conformations of proteins/peptides. This proposed work will rationalize experimental design of novel non-toxic, effective antibiofouling/fouling release materials for ship hull coatings. It holds great future relevance to and impact onNaval and DoD capabilities. This project will also provide research opportunities for underrepresented students and first-generation students.(Approved for Public Release)
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 12, 2023
- Source ID
- N000142312139
Entities
People
- Tao Wei
Organizations
- Howard University
- Office of Naval Research
- United States Navy