A5090327560- Graphene research and applications
- Machine Learning in Materials Science
- Diamond and Carbon-based Materials Research
- Thermal properties of materials
- Advanced materials and composites
- Computational Drug Discovery Methods
- vaccines and immunoinformatics approaches
- Protein Structure and Dynamics
- Ferroelectric and Negative Capacitance Devices
- Advanced Physical and Chemical Molecular Interactions
- High-pressure geophysics and materials
- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- Advanced Materials Characterization Techniques
- Topological Materials and Phenomena
- Plasmonic and Surface Plasmon Research
- Metamaterials and Metasurfaces Applications
- Graphene and Nanomaterials Applications
- Solar-Powered Water Purification Methods
- Carbon Nanotubes in Composites
- Phase Change Materials Research
- Thermal Radiation and Cooling Technologies
- Advanced Theoretical and Applied Studies in Material Sciences and Geometry
- Surface Chemistry and Catalysis
- Lubricants and Their Additives
University of Illinois Chicago
2021-2024
Argonne National Laboratory
2019-2024
Iowa State University
2016-2019
We investigate the thermal conductivity of suspended graphene as a function density defects, ND, introduced in controllable way. High-quality layers are synthesized using chemical vapor deposition, transferred onto transmission electron microscopy grid, and over ∼7.5 μm size square holes. Defects induced by irradiation with low-energy beam (20 keV) quantified Raman D-to-G peak intensity ratio. As defect changes from 2.0 × 1010 cm−2 to 1.8 1011 decreases ∼(1.8 ± 0.2) 103 W mK−1 ∼(4.0 102 near...
Abstract Conventional metasurfaces have demonstrated efficient wavefront manipulation by using thick and high-aspect-ratio nanostructures in order to eliminate interactions between adjacent phase-shifter elements. Thinner-than-wavelength dielectric are highly desirable because they can facilitate fabrication integration with both electronics mechanically tunable platforms. Unfortunately, their constitutive elements exhibit strong electromagnetic coupling neighbors, the design requires a...
Abstract Any moving mechanical system consisting of sliding/rolling or rotating interfaces experiences friction and wear. High contact pressure shear during relative movement the sliding in presence lubricants often lead to interesting tribochemical activity at nanoscale, which then greatly influences tribological performance systems macroscale. Understanding these interactions be able manipulate them will a key designing smart solid that can self‐generate thus help drastically improving...
Abstract Conventional phase diagram generation involves experimentation to provide an initial estimate of the set thermodynamically accessible phases and their boundaries, followed by use phenomenological models interpolate between available experimental data points extrapolate experimentally inaccessible regions. Such approach, combined with high throughput first-principles calculations data-mining techniques, has led exhaustive thermodynamic databases (e.g. compatible CALPHAD method),...
An extensive search for active therapeutic agents against the SARS-CoV-2 is being conducted across globe. While computational docking simulations remain a popular method of choice in silico ligand design and high-throughput screening agents, it severely limited discovery new candidate ligands owing to high cost vast chemical space. Here, we present de novo molecular strategy that leverages artificial intelligence (AI) discover SARS-CoV-2. A Monte Carlo tree algorithm combined with multitask...
Abstract Material properties share an intrinsic relationship with their structural attributes, making inverse design approaches crucial for discovering new materials desired functionalities. Reinforcement Learning (RL) are emerging as powerful tools, often functioning in discrete action spaces. This constrains application problems, which involve continuous search Here, we introduce RL-based framework CASTING (Continuous Action Space Tree Search design), that employs a decision tree-based...
Boron, an element of captivating chemical intricacy, has been surrounded by controversies ever since its discovery in 1808. The complexities boron stem from unique position between metals and insulators the Periodic Table. Recent computational studies have shed light on some stable allotropes. However, demand for multifunctionality necessitates need to go beyond phases into realm metastability explore potentially vast but elusive metastable boron. Traditional search materials focused...
(Left) Scanning electron microscopy micrographs and corresponding contact angle (CA) images for (top) thermally annealed inkjet printed graphene (IPG) (bottom) laser (IPG). (Right) Molecular dynamic simulation results correlating CA changes in petal orientation due to treated IPG.
Nanostructures of transition metal di-chalcogenides (TMDCs) exhibit exotic thermal, chemical and electronic properties, enabling diverse applications from thermoelectrics catalysis to nanoelectronics.
Friction and wear remain the primary cause of mechanical energy dissipation system failure. Recent studies reveal graphene as a powerful solid lubricant to combat friction wear. Most these have focused on nanoscale tribology been limited few specific surfaces. Here, we uncover many unknown aspects graphene's contact-sliding at micro- macroscopic tribo-scales over broader range We discover that performance reduces for surfaces with increasing roughness. To overcome this, introduce new type...
The thermal conductivity of the graphene-encapsulated MoS2 (graphene/MoS2/graphene) van der Waals heterostructure is determined along armchair and zigzag directions with different twist angles between layers using molecular dynamics (MD) simulations. differences in predictions relative to those monolayers are analyzed phonon power spectrum lifetimes obtained by spectral energy density analysis. predominantly isotropic. out-of-plane phonons graphene suppressed because interaction adjacent...
We synthesize artificial graphene nanoribbons by positioning carbon monoxide molecules on a copper surface to confine its state electrons into atoms positioned emulate the low-energy electronic structure of derivatives. demonstrate that dimensionality can be reduced one dimension with proper "edge" passivation, emergence an effectively gapped one-dimensional nanoribbon structure. These structures show evidence topological effects analogous nanoribbons. Guided first-principles calculations,...
Stabilizing cations such as K+, Ba2+, and Ag+ are known to provide charge neutrality enhance structural stability in low-cost tunneled manganese dioxide (MnO2) cathodes for Li-ion batteries. However, a fundamental understanding of the role these electrochemical performance MnO2 remains unclear, especially at low stabilizing cation concentrations. Here, we employ density functional theory (DFT + U) calculations reveal impact potassium (K+) concentration on stability, electronic properties,...
An extensive search for active therapeutic agents against the SARS-CoV-2 is being conducted across globe. Computational docking simulations have traditionally been used <i>in silico</i> ligand design and remain popular method of choice high-throughput screening in fight COVID-19. Despite vast chemical space (millions to billions biomolecules) that can be potentially explored as agents, we severely limited candidate compounds owing high computational cost these ensemble employed...
Grain boundaries (GBs) in two-dimensional (2D) materials often have a profound impact on various material properties from mechanical to optical electronic, yet predicting all possible GB formations is challenge. Here, we introduce workflow based an evolutionary algorithm for exploring GBs formed at lateral 2D interface. In departure conventional genetic structure optimization methods, perform operations the near interface region that allow us be computationally efficient. We benchmark our...
The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages conversion, intermediate phases, their pathways. Here, we successfully recover samples at early conversion stage by tuning high-pressure/high-temperature conditions reveal evidence supporting nucleation-growth mechanism. Atomistic observations show that orthorhombic graphite phase mediates growth diamond nuclei. Furthermore, observe quenchable...
Diamond is known as the hardest substance due to its ultra-strong tetrahedral sp3 carbon bonding framework. The only weak link cubic cleavage planes between (111) buckled honeycomb layers. Compressing graphite single crystals and heating moderate temperatures, we synthesized a bulk, pure, hexagonal diamond (lonsdaleite) with distorted tetrahedrons that shorten bond (001) layers, thus strengthening their linkage. We observed direct transformation of (100) lonsdaleite (002) (100). find bulk...
The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages conversion, intermediate phases, their pathways. Here, we successfully recover samples at early conversion stage by tuning high-pressure/high-temperature conditions reveal evidence supporting nucleation-growth mechanism. Atomistic observations show that orthorhombic graphite phase mediates growth diamond nuclei. Furthermore, observe quenchable...