A5055439354- Graphene research and applications
- Polymer Nanocomposites and Properties
- Carbon Nanotubes in Composites
- Polymer crystallization and properties
- Graphene and Nanomaterials Applications
- Membrane Separation and Gas Transport
- Ionic liquids properties and applications
- Membrane Separation Technologies
- Machine Learning in Materials Science
- Polymer Nanocomposite Synthesis and Irradiation
- Extraction and Separation Processes
- Fiber-reinforced polymer composites
- Epoxy Resin Curing Processes
- Silicone and Siloxane Chemistry
- biodegradable polymer synthesis and properties
- nanoparticles nucleation surface interactions
- Nanopore and Nanochannel Transport Studies
- Asphalt Pavement Performance Evaluation
- Energetic Materials and Combustion
- Mechanical Behavior of Composites
- Diamond and Carbon-based Materials Research
- Thermal properties of materials
- Microstructure and mechanical properties
- Solidification and crystal growth phenomena
- Tribology and Wear Analysis
University of Mississippi
2016-2025
Applied Graphene Materials (United Kingdom)
2025
Mississippi State University
2009-2015
Amirkabir University of Technology
2007
In this study, the adsorption of doxorubicin (DOX), an anticancer drug, on pristine graphene (PG) and oxide (GO) nanocarriers with different surface oxygen densities in aqueous environment varying pH levels was investigated using molecular dynamics (MD) simulation. The drug loading release GO nanocarrier also simulated as controller mechanism. Overall, DOX/nanocarrier interactions become stronger density increases. Although has a negligible effect single-molecule surfaces under acidic...
Abstract Since their emergence in 2014, graphitic carbon nitride quantum dots (g‐C 3 N 4 QDs) have attracted much interest from the scientific community due to distinctive physicochemical features, including structural, morphological, electrochemical, and optoelectronic properties. Owing desirable characteristics, such as non‐zero band gap, ability be chemically functionalized or doped, possessing tunable properties, outstanding dispersibility different media, biocompatibility, g‐C QDs shown...
In this paper, molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively investigate solid-liquid properties of Fe. A set second nearest-neighbor MEAM parameters for high-temperature applications developed Fe, coexisting approach is in MD accurately calculate melting point, expansion melting, latent heat, interface free energy, surface anisotropy. The required input determine PFC parameters, such...
Molecular dynamics (MD) simulations were performed to investigate the loading and of doxorubicin (DOX) anticancer drug on graphene oxide (GO) poly(ethylene glycol) (PEG) decorated GO (PEGGO) nanocarriers in an aqueous environment at human body temperature (310 K) physiological pH level 7.4. Mechanisms DOX adsorption PEGGO as a function PEG chain length revealed. Although total DOX-nanocarrier interaction energy was same for DOX/GO (control), DOX/Sh-PEGGO (short chains consisting 15 repeat...
As a glycerol-based polyester, poly(glycerol azelaic acid) (PGAz) has shown great potential for biomedical applications, such as tissue engineering. However, it tends to show low mechanical strength and relatively fast biodegradation rate, limiting its capability of mimicking supporting broad range hard tissues bone. Moreover, the typical thermal curing process poly(glycerol-co-diacids) is one their drawbacks. To overcome these limitations, glycidyl methacrylate (GMA) moieties were first...
Modern computational methods have proved invaluable for the design and analysis of structural components using lightweight materials. The challenge optimizing materials in industrial relates to incorporating structure-property relationships within strategy incur robust designs. One effective methodology a simulation-based framework is employ hierarchical multiscale modeling strategy. This paper reviews techniques predict mechanical behavior amorphous polymers. Hierarchical bridge nanoscale...
Reactive molecular dynamics simulation was employed to compare the damage mitigation efficacy of pristine and polyimide (PI)-grafted polyoctahedral silsesquioxane (POSS), graphene (Gr), carbon nanotubes (CNTs) in a PI matrix exposed atomic oxygen (AO) bombardment. The concentration POSS orientation Gr CNT nanoparticles were further investigated. Overall, mass loss, erosion yield, surface damage, AO penetration depth, temperature evolution are lower for systems with randomly oriented CNTs or...
Molecular dynamics simulations were performed to gain fundamental molecular insights on the concentration-dependent adsorption and gas transport properties of components in a CH4/CO2 gaseous mixture single- double-layered nanoporous graphene (NPG) oxide (NPGO) separation platforms. While these platforms are promising for variety applications, much about relevant mechanisms systems is still unexplored. Based results this work, at least two layers CO2 formed side both NPG NPGO, while no...
Optimized extrusion melt-blending of polylactic acid (PLA) polymer with a minor biopolymeric phase, polybutylene adipate terephthalate (PBAT), and compatibilized random ethylene-methyl acrylate-glycidyl methacrylate terpolymer (EMA-GMA, Trademark: Lotader AX-8900) led to an outstanding improvement in mechanical properties. At the noncompatibilized PLA-PBAT (80-20) blend point, significant enhancement (∼4500%) toughness elongation-at-break was already obtained without compromising any elastic...
Graphene oxide (GO) and its derivatives find application in fields such as biomedicine, electronics, energy, the environment. They also play a significant role modification of infrastructure materials, asphalt cement. In this study, we oxidized commercially available graphite (Gr) powder graphene nanoplatelets (GNPs) using an improved Hummers' method. We first investigated effects particle sizes specific surface areas Gr GNP precursors on their oxidation, which have not been addressed...
Abstract While graphene nanoplatelets (GnPs) have emerged as promising nano-modifiers of asphalt binder in recent years, much is still unknown terms the existing correlations between physical, chemical, and geometric characteristics this nanofiller observed properties. In work, we investigate important correlation GnPs rheological properties GnP-modified at high temperatures. Our results indicate that, general, incorporating with large mean particle diameters (> 14 μm) thicknesses 8 nm)...
ABSTRACT The increasing proliferation of electronic devices and advanced communication networks has resulted in heightened electromagnetic interference (EMI), posing significant challenges both technological environmental contexts. Traditional EMI shielding materials, such as metals composite coatings, offer limited adaptability are unable to meet the dynamic demands modern systems. Recent advancements have introduced smart stimuli‐responsive materials for shielding, which provide real‐time...
The phenomenon of ionic liquid (IL) nanoconfinement within a copolymer/IL membrane reportedly enhances selectivity, solubility, and transport in gas separations. Also, the morphology has been found to affect IL stability at high transmembrane pressures. In this work, combined mesoscopic dynamics simulation hybrid grand canonical Monte Carlo/molecular (GCMC-MD) simulations were carried out investigate morphologies, as well CO2/CH4 diffusivities, solubilities, selectivities...
ABSTRACT Electrochromic energy storage devices (EESDs) have emerged as innovative technologies in and smart materials, generating considerable interest for numerous applications, such wearables, windows, color‐changing sunglasses. EESDs consist of two primary categories: electrochromic supercapacitors (ESCs) batteries (ECBs). These are particularly appreciated their multifunctional features, which allow them to alter color response different charge densities. The performance efficiency rely...
Polymer nanobiocomposites (PNCs) prepared with graphitic carbon nitride (GCN) nanosheets in polybutylene adipate terephthalate (PBAT)/polylactic acid (PLA) bioblends were processed using a three-step processing technique that involved: (1) solution-based GCN exfoliation step; (2) masterbatching step of PBAT by solution processing; and (3) melt-compounding where the masterbatch was mixed pristine PLA to delaminate 2D layers extrusion high-shear mixing deposit them onto biphasic PLA/PBAT...