Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1236, P. 114573 - 114573
Published: April 1, 2024
Language: Английский
Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 395, P. 123888 - 123888
Published: Dec. 27, 2023
Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals' targeted and effective administration. However, the intricate interplay between formulations poses challenges their design optimization. Simulations have emerged as indispensable tools for comprehending these interactions enhancing DDS performance to address this complexity. This comprehensive review explores latest advancements simulation techniques provides detailed analysis. The encompasses various methodologies, including molecular dynamics (MD), Monte Carlo (MC), finite element analysis (FEA), computational fluid (CFD), density functional theory (DFT), machine learning (ML), dissipative particle (DPD). These are critically examined context of research. article presents illustrative case studies involving liposomal, polymer-based, nano-particulate, implantable DDSs, demonstrating influential simulations optimizing systems. Furthermore, addresses advantages limitations It also identifies future directions research development, such integrating multiple techniques, refining validating models greater accuracy, overcoming limitations, exploring applications personalized medicine innovative DDSs. employing like MD, MC, FEA, CFD, DFT, ML, DPD offer crucial insights into behaviour, aiding Despite advantages, rapid cost-effective screening, require validation addressing limitations. Future should focus on models, enhance outcomes. paper underscores contribution emphasizing providing valuable facilitating development optimization ultimately patient As we continue explore impact advancing discovery improving DDSs is expected be profound.
Language: Английский
Citations
52
Journal of Water Process Engineering, Journal Year: 2023, Volume and Issue: 55, P. 104081 - 104081
Published: July 29, 2023
Language: Английский
Citations
50
Journal of Water Process Engineering, Journal Year: 2024, Volume and Issue: 58, P. 104766 - 104766
Published: Jan. 16, 2024
Language: Английский
Citations
31
Advances in Colloid and Interface Science, Journal Year: 2024, Volume and Issue: 333, P. 103281 - 103281
Published: Aug. 24, 2024
Growing concerns about environmental pollution have highlighted the need for efficient and sustainable methods to remove dye contamination from various ecosystems. In this context, computational such as molecular dynamics (MD), Monte Carlo (MC) simulations, quantum mechanics (QM) calculations, machine learning (ML) are powerful tools used study predict adsorption processes of dyes on adsorbents. These provide detailed insights into interactions mechanisms involved, which can be crucial designing systems. MD detailing arrangements, dyes' behaviour interaction energies with They simulate entire process, including surface diffusion, solvent layer penetration, physisorption. QM especially density functional theory (DFT), determine structures reactivity descriptors, aiding in understanding mechanisms. identify stable configurations like hydrogen bonding electrostatic forces. MC simulations equilibrium properties by sampling configurations. ML proven highly effective predicting optimizing processes. models offer significant advantages over traditional methods, higher accuracy ability handle complex datasets. optimize conditions, clarify adsorbent functionalization roles, removal efficiency under conditions. This research explores MD, MC, QM, approaches connect macroscopic phenomena. Probing these techniques provides energetics pollutants surfaces. The findings will aid developing new materials removal. review has implications remediation, offering a comprehensive at scales. Merging microscopic data observations enhances knowledge pollutant adsorption, laying groundwork efficient, technologies. Addressing growing challenges ecosystem protection, contributes cleaner, more future. • Enviro concern drives eco-friendly Computation unveils Study bridges dynamics, Carlo, mechanics. Insights inform novel adsorbents Integration shapes greener solutions.
Language: Английский
Citations
21
Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 410, P. 125513 - 125513
Published: July 14, 2024
The contamination of natural water resources by pharmaceutical pollutants has become a significant environmental concern. Traditional experimental approaches for understanding the adsorption behavior these contaminants on different surfaces are often time-consuming and resource-intensive. In response, this review article explores powerful combination in silico techniques, including molecular dynamics (MD), Monte Carlo simulations (MC), quantum mechanics (QM), as comprehensive toolset to obtain broad perspectives into pollutants. By bridging multiple scales, from molecular-level interactions macroscopic impact, computational methods offer holistic processes involved. We provide an overview their ecological effects, emphasizing need efficient sustainable solutions. Subsequently, we delve theoretical foundations MD, MC, QM, highlighting respective strengths simulating pollutant adsorption. Moreover, synergistic potential combining methodologies is also discussed more characterization processes. Recent case studies illustrate successful application techniques predicting behaviors various conditions. Finally, implications discussed, along with how modelling can guide solutions mitigating impact.
Language: Английский
Citations
16
Separation and Purification Technology, Journal Year: 2025, Volume and Issue: 354, P. 128986 - 128986
Published: Feb. 1, 2025
Language: Английский
Citations
11
Journal of Materials Chemistry A, Journal Year: 2023, Volume and Issue: 11(47), P. 26127 - 26151
Published: Jan. 1, 2023
Gastrointestinal drug pollutants pose environmental risks. Our study explores the adsorption of famotidine (FA) and pantoprazole (PA) using Au-ddoped@ZIF-90-gglycerol adsorbent (A@Z/G), emphasizing pH-sensitive effects on ecosystems.
Language: Английский
Citations
26
Chemosphere, Journal Year: 2023, Volume and Issue: 350, P. 141010 - 141010
Published: Dec. 26, 2023
Language: Английский
Citations
25
Journal of Cleaner Production, Journal Year: 2023, Volume and Issue: 421, P. 138524 - 138524
Published: Aug. 21, 2023
Language: Английский
Citations
24
ACS Omega, Journal Year: 2023, Volume and Issue: 8(35), P. 31600 - 31619
Published: Aug. 15, 2023
Catalysts played a crucial role in advancing modern human civilization, from ancient times to the industrial revolution. Due high cost and limited availability of traditional catalysts, there is need develop cost-effective, high-activity, nonprecious metal-based electrocatalysts. Metal-organic frameworks (MOFs) have emerged as an ideal candidate for heterogeneous catalysis due their physicochemical properties, hybrid inorganic/organic structures, uncoordinated metal sites, accessible organic sections. MOFs are nanoporous crystalline materials that can be used catalysts facilitate polymerization reactions. Their chemical structural diversity make them effective various reactions compared catalysts. been applied gas storage separation, ion-exchange, drug delivery, luminescence, sensing, nanofilters, water purification, catalysis. The review focuses on MOF-enabled value-added compound production, including alcohol oxidation, olefin oligomerization, offer tunable porosity, spatial density, single-crystal XRD control over catalyst properties. In this review, were focused CO2 fixation, reduction, photoelectrochemical splitting. Overall, great potential versatile diverse applications future.
Language: Английский
Citations
23