Collaborative Research: Petascale Hierarchical Simulations Of Biopolymer Translocation Through Silicon Nitride And Silica Nanopores And Nanofluidic Channels

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TECHNICAL SUMMARY:This award is made on a proposal submitted to the PetaApps Solicitation. The Office of Cyberinfrastructure, the Division of Materials Research and Office of Multidisciplinary activities in the Mathematical and Physical Sciences Directorate, the Engineering Directorate, and the Computer and Information Science and Engineering Directorate contribute funds to this award. This PetaApps project focuses on hybrid quantum mechanical-atomistic-mesoscale simulations of ion transport and translocation of biopolymers such as DNA and RNA through nanometer scale pores and channels in silica and silicon nitride membranes. The PIs aim to develop a predictive hierarchical petascale simulation framework for: (1) Highly accurate quantum mechanical simulations to describe chemical processes in translocating biopolymers; (2) multibillion-atom molecular dynamics simulations for structural properties and dynamical processes of biopolymers in confined fluidic environments in solid state membranes, with interatomic interactions validated by quantum mechanical calculations and key experiments; (3) hybrid molecular dynamics and adaptive lattice Boltzmann simulations in which molecular dynamics is embedded close to the surfaces of nanopores/nanochannels and lattice Boltzmann in the rest of the fluid; (4) accelerated dynamics approaches to reach macroscopic time scales for direct comparison with experimental data; (5) meta-scalable, self-tuning multicore parallel simulation algorithms; and (6) automated model transitioning to embed higher fidelity simulations inside coarser simulations on demand with controlled error propagation to quantify uncertainty.After validation, this hierarchical petascale simulation framework will be used to study: (1) Translocation kinetics and dynamics of DNA through silica and silicon nitride nanopores; (2) electronic properties of translocating DNAs for sequential identification of nucleotides; (3) ionic screening of surface charges in nanopores/nanochannels; (4) streaming electrical current generated by pressure-driven liquid flow in individual silica nanochannels as a function of channel height, pressure gradient, and salt concentration; (5) pressure-driven DNA transport in confined silica channels for novel diagnostic applications such as artificial gels and entropic trap arrays; and (6) surface functionalization, polarity switching, and transient response of silica nanotube, nanofluidic transistors.This project supports training a new generation of graduate students to develop the tools needed to attack complex system level problems. They will learn to combine theory, modeling, and high performance computer simulation. Students will participate in a dual-degree program in which they will fulfill Ph.D. requirements within their own discipline and master?s degree requirements in computer science with specialization in high performance computing and simulations. This award also supports the computational science workshops for underrepresented groups. Undergraduate students and faculty mentors from Historically Black Colleges and Universities and Minority Serving Institutions participate in a special one-week intense hands-on experience in parallel computing and immersive and interactive visualization. African American, Hispanic and Native American students will be recruited through USC?s Center for Engineering Diversity and women through USC?s Women in Science and Engineering Program. NON-TECHNICAL SUMMARY:This award is made on a proposal submitted to the PetaApps Solicitation. The Office of Cyberinfrastructure, the Mathematical and Physical Sciences Directorate, the Engineering Directorate, and the Computer and Information Science and Engineering Directorate contribute funds to this award. This award supports the development of software for the most advanced, ?petascale,? high performance supercomputers that will enable simulations that can capture phenomena that span across a range of length and time scales. The PIs will focus on a problem of particular importance, how biomolecules move through nanometer-sized pores in inorganic materials like silica and silicon nitride. The simulation can capture detailed physics of the problem and may illuminate possible applications to sequencing DNA and RNA molecules. The PIs will also focus on how charged atoms and molecules move through channels with dimensions on nanometer length scales more generally. There are potential applications to evolving ?lab-on-a-chip? technologies that seek to miniaturize laboratory analysis functions to the size of electronic device chips. Developed software will be distributed and can be used by a broad community of researchers in a variety of disciplinary and multidiscplinary research involving materials research, chemistry, engineering, physics, and nanotechnology. This project supports training a new generation of graduate students to develop the tools needed to attack complex system level problems. They will learn to combine theory, modeling, and high performance computer simulation to solve complex problems. Students will participate in a dual-degree program in which they will fulfill Ph.D. requirements within their own discipline and master?s degree requirements in computer science with specialization in high performance computing and simulations. This award also supports the computational science workshops for underrepresented groups. Undergraduate students and faculty mentors from Historically Black Colleges and Universities and Minority Serving Institutions participate in a special one-week intense hands-on experience in parallel computing and immersive and interactive visualization.