A5040549192- Advanced biosensing and bioanalysis techniques
- Planetary Science and Exploration
- Energetic Materials and Combustion
- Astro and Planetary Science
- Analytical Chemistry and Sensors
- Diamond and Carbon-based Materials Research
- Graphene research and applications
- Advanced Chemical Physics Studies
- Molecular Junctions and Nanostructures
- Electrochemical Analysis and Applications
- High-pressure geophysics and materials
- Biosensors and Analytical Detection
- Force Microscopy Techniques and Applications
- Electrochemical sensors and biosensors
- Carbon Nanotubes in Composites
- Advanced Sensor and Energy Harvesting Materials
- Remote Sensing and LiDAR Applications
- Machine Learning in Materials Science
- ZnO doping and properties
- Combustion and Detonation Processes
- Spectroscopy and Quantum Chemical Studies
- SARS-CoV-2 detection and testing
- Remote Sensing in Agriculture
- Dielectric materials and actuators
- Astrophysics and Star Formation Studies
California Institute of Technology
2015-2025
Pontificia Universidad Javeriana
1998-2025
Icesi University
2023
Roche (Switzerland)
2023
Pasadena City College
2015-2021
Weatherford College
2018
University of California, Los Angeles
2006
First-principles-based force fields prepared from large quantum mechanical data sets are now the norm in predictive molecular dynamics simulations for complex chemical processes, as opposed to fitted solely phenomenological data. In principle, former allow improved accuracy and transferability over a wider range of compositions, interactions, environmental conditions unexplored by experiments. That is, assuming they have been optimally diverse training set. The trade-off has field engines...
According to the World Health Organization (WHO), almost 2 billion people each year are infected worldwide with flu-like pathogens including influenza. This is a contagious disease caused by viruses belonging family Orthomyxoviridae. Employee absenteeism flu infection costs hundreds of millions dollars every year. To successfully treat influenza virus infections, detection during initial development phase critical, when tens virus-associated molecules present in patient's pharynx. In this...
Abstract Background The intersection of artificial intelligence (AI) with cancer research is increasing, and many the advances have focused on analysis images. Objectives To describe synthesize literature diagnostic accuracy AI in early imaging diagnosis cervical following Preferred Reporting Items for Systematic Reviews Meta‐Analyses Extension Scoping (PRISMA‐ScR). Search Strategy Arksey O'Malley methodology was used PubMed, Scopus, Google Scholar databases were searched using a combination...
Ettringite is a hexacalcium aluminate trisulfate hydrate mineral that forms during Portland cement hydration. Its presence plays an important role in controlling the setting rate of highly reactive phases paste and has also been associated with severe cracking cured hardened cement. To understand how it its properties influence those concrete, we have developed first-principles-based ReaxFF force field for Ca/Al/H/O/S. Here, report on development this validation application using molecular...
The fundamental processes in shock-induced instabilities of materials remain obscure, particularly for detonation energetic materials. We simulated these at the atomic scale on a realistic model polymer-bonded explosive (3,695,375 atoms/cell) and observed that hot spot forms nonuniform interface, arising from shear relaxation results along interface leads to large temperature increase persists long after shock front has passed interface. For this is coupled chemical reactions lead...
We report reactive molecular dynamics simulations using the ReaxFF force field to examine shock-induced hot-spot formation followed by detonation initiation in realistic (2.7 million atoms) models of polymer bonded explosives (PBX) with nonplanar interfaces. considered here two energetic materials (EMs) pentaerythritol tetranitrate (PETN), a common EM for PBX, and silicon (Si-PETN), which is so extremely sensitive that it has not been possible characterize its shock properties...
We develop here the methodology for dramatically accelerating ReaxFF reactive force field based molecular dynamics (RMD) simulations through use of bond boost concept (BB), which we validate describing hydrogen combustion. The order, undercoordination, and overcoordination concepts ensure that BB correctly adapts to instantaneous configurations in system automatically identify reactions appropriate receive boost. refer this as adaptive Accelerated Reactive Dynamics or aARRDyn. To aARRDyn...
Recently Debe et al. reported that Pt3Ni7 leads to extraordinary Oxygen Reduction Reaction (ORR) activity. However, several reports show hardly any Ni remains in the layers of catalysts close surface ("Pt-skin effect"). This paradox is essential high catalytic activity with peak ORR at while little or no explained here using large-scale first-principles-based simulations. We make radical assumption processing Pt-Ni under conditions would leach out all accessible solvent. To simulate this...
We use reactive molecular dynamics (RMD) simulations to study the interface between cyclotrimethylene trinitramine (RDX) and aluminum (Al) with different oxide layers elucidate effect of nanosized Al on thermal decomposition RDX. A published ReaxFF force field for C/H/N/O elements was retrained incorporate interactions then used in RMD characterize compound energetic materials. find that predicted adsorption energies RDX Al(111) surface apparent activation RDX/Al are agreement ab initio...
The atomic-scale fragmentation processes involved in molecules undergoing hypervelocity impacts (HVIs; defined as >3 km/s) are challenging to investigate via experiments and still not well understood. This is particularly relevant for the consistency of biosignals from small-molecular-weight neutral organic obtained during solar system robotic missions sampling atmospheres plumes at hypervelocities. Experimental measurements replicate HVI effects on challenging, both terms accelerating...
In the present work, PVDF - Fe3O4 nanoparticle (NP) nanocomposite films were produced using electrospinning method. We investigated effect of NP size on film's morphology (fiber size), mechanical properties, and physical properties (β-phase percentage). Surprisingly, while acts as an enhancer for it appeared to act inhibitor in terms its effects crystallization β-polymorph. This result seemed discordance with many previous results. A focus local interactions between surface chemistry chains...
Abstract Aluminum in its Al 3+ form is a metal that inhibits plant growth, especially acidic soils (pH < 5.5). Rapid and accurate quantitative detection of agricultural critical for the timely implementation remediation strategies. However, detecting ions requires time-consuming preparation samples, using expensive instrumentation non-portable spectroscopic techniques. As an alternative, electrochemical sensors offer cost-effective minimally invasive approach situ quantification ions....
Cervical cancer is predominantly caused by human papillomavirus (HPV), with oncogenic strains HPV 16 and 18 accounting for most cases worldwide. Prompt precise identification of these high-risk types essential enhancing patient outcomes as it enables timely intervention management. However, the existing detection techniques are time-consuming, expensive, require highly skilled personnel. This study presents development evaluation a colorimetric nanosensor rapid (HPV) variants 18. Gold...
We designed, developed, and clinically tested two rapid antigen-based immunosensors for SARS-CoV-2 detection, enabling diagnosis viral load quantification under USD $2. In a first clinical study, screen-printed disposable carbon-based (SPC) sensor was assessed on prospectively recruited adult participants classified into three study groups: healthy donors (n = 46); SARS-CoV-2-infected symptomatic patients 58); co-habitants of without prior testing 38). Nasopharyngeal aspirates (NA),...
Introduction Food composition databases (FCDBs) are essential resources for characterizing, documenting, and advancing scientific understanding of food quality across the entire spectrum edible biodiversity. This knowledge supports a wide range applications with societal impact spanning global system. To maximize utility data, FCDBs must adhere to criteria such as validated analytical methods, high-resolution metadata, FAIR Data Principles (Findable, Accessible, Interoperable, Reusable)....
Nanosensors to detect and measure biomarkers are increasingly pervasive in our daily lives. Nanostructured materials provide an unprecedented opportunity ultra-low concentrations (<nM L−1) of target analytes, which turn enables improved understanding complex biological processes. Sensors with low detection limits serve multiple roles, most notably for early diseases, containment infections viral propagation, monitoring biodata, food quality control, as well elucidating high-resolution...
Abstract We describe the first principle‐based electron force field (eFF) methodology for modeling simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. introduce parallel implementation eFF (pEFF) that makes it practical to perform simulations nonadiabatic materials in environments involving millions electrons, over multi‐picoseconds time scales, demonstrate its application to: (i) accurately determine density predict percent...
Metallic glasses have been established to unique properties such as ductility, toughness, and soft magnetism with promising engineering applications. However, the glass-forming ability (GFA) has not sufficient synthesize bulk metallic (BMGs) required for many Attempts develop understanding of GFA predict optimum alloys yet proven successful. We here a computational model based on molecular dynamics simulations that explains dramatic change alloying small amounts Al into Cu-Zr. find high form...
Leaf nitrogen (N) directly correlates to chlorophyll production, affecting crop growth and yield. Farmers use soil plant analysis development (SPAD) devices calculate the amount of present in plants. However, monitoring large-scale crops using SPAD is prohibitively time-consuming demanding. This paper presents an unmanned aerial vehicle (UAV) solution for estimating leaf N content rice crops, from multispectral imagery. Our contribution twofold: (i) a novel trajectory control strategy reduce...
Gallium nitride (GaN) is a wide bandgap semiconductor with many important applications in optoelectronics, photonics, and both high power temperature operation devices. Understanding the surface deposition mechanisms energetics for different precursors essential to improving thin-film crystalline quality growth process requirements extended engineering applications. Here, we use ab initio calculations study reaction of GaN thin film on (0001) from ammonia (NH3) hydrazine (N2H4), nitrogen...
A critical path to solving the SARS-CoV-2 pandemic, without further socioeconomic impact, is stop its spread. For this happen, pre- or asymptomatic individuals infected with virus need be detected and isolated opportunely. Unfortunately, there are no current ubiquitous (i.e., ultra-sensitive, cheap, widely available) rapid testing tools capable of early detection infections. In article, we introduce an accurate, portable, low-cost medical device bio-nanosensing electrode dubbed SenSARS...