This award supports precise atomistic modeling of materials self-assembled from colloidal nanoscale components (nanoparticles, large molecules) in bulk solutions, at solution interfaces, and in the presence of electric fields. In collaboration with several experimental groups, the PI group will explore the exact conditions under which material systems can self-assemble from different colloidal nanocomponents, characterize the structure and properties of such self-assembled materials, and provide guidance for their future experimental preparation. Of particular interest is to prepare materials with active planar and spherical interfaces covered with nanoparticles and bio-molecules, where their self-assembly processes and overall activity can be controlled by pH, ionic strengths, and electric fields.
The research objectives of this work are: 1) to study how functionalized nanoparticles and small proteins self-assemble in different solvents, at solvent interfaces, and in the presence of external fields, 2) to evaluate the structure and material properties of such material self-assemblies, 3) to decipher the rules which determine the conditions, under which the systems arrange in different conformations and phases, 4) to closely correlate the experimental and computational studies, and guide the experimental studies to explore possible applications of the materials.
The approach is to use large scale atomistic molecular dynamics simulations, parameterized by quantum ab-initio codes, to address the proposed objectives in materials formed by self-assembled nanoscale components. The simulations will be performed with the goal to collect atomically precise data about the studied systems, rigorously analyze the data, and disclose the necessary information from them.
Both graduate and undergraduate students will be actively engaged in these studies. They will write the codes, runs the simulations, analyze the data, visualize the obtained structures, and prepare the material for publications, presentations, and proposals for computation resources.
This award supports computational and theoretical research in the area of advanced materials formed by self-assembly of nanoscale components of inorganic and biological origins. The research will provide fundamental understanding and predictive modeling of the self-assembly process in three types of material systems: (a) colloidal nanoparticles at the interfaces of ionic solutions in electric fields, (b) hybrids of nanoparticles with proteins in ionic solutions, and (c) biologically-inspired non-spherical colloidal nanoparticles. The main aim of this research is to understand the conditions under which these systems form, guide experimentalists in their preparation and optimization, and examine the possible use of these systems in various industrial, energy, and biomedical applications.
The educational objectives are: 1) to prepare the next generation of professionals in nanoscience by direct teaching and research experience for graduate students, undergrads and high school teachers, 2) to promote access to science and technology to underrepresented groups of students by reaching women students at all levels through the WISE (Women in Science and Engineering) program at UIC, which includes the WISE Wing inhabitants and the K-12 teachers and students in the WIN (Women in Nanotechnology) program with Motorola and the US Department of Labor, and 3) to attract the general public to nanoscience.
