Deltin 7

Abstract

Biomembranes regulate molecular transport essential to cellular function and numerous biomedical applications, such as drug delivery and gene therapy. This study simulates molecular transport through nano-sized multipores in Giant Unilamellar Vesicles (GUVs) using COMSOL Multiphysics. We analyzed the diffusion dynamics of fluorescent probes—including Calcein, Texas-red dextran 3000 (TRD- 3k), TRD- 10k, and Alexa Fluor-labeled soybean trypsin inhibitor (AF-SBTI)—across different pore sizes, and derived rate constants using curve fitting that closely align with experimental data. Additionally, an analytical model based on Fick’s law of diffusion provides further insight into transport efficiency. This approach offers a novel perspective by examining simultaneous transport through multiple nanopores, which better mimics realistic biological environments compared to traditional single-pore studies. We used COMSOL for efficiently simulating large-scale, multi-nanopore systems, particularly in biomedical applications where modeling of complex transport phenomena is essential. This work provides new insights into multipore-mediated transport, critical for optimizing nanopore-based drug delivery and advancing the understanding of cellular transport mechanisms.

Journal: Journal of Polymer Research, Publisher: Springer Link, Rank = Q2, IF= 2.9

Abstract: Natural fiber has attracted considerable interests as reinforcing agents in polymer composites for the transportation industry because of their low cost, lightweight, strong mechanical performance, and eco-friendly advantages. This study investigates the banana midrib fiber (BF) incorporated polypropylene (PP)-based composites using extrusion molding. The mechanical properties of the resulting biocomposites exhibited substantial improvements, with an increase in Young’s modulus by 79%, tensile strength by ~ 23%, and flexural modulus by 128% at a fiber content of 7 wt%. Additionally, the yield modulus and resilience of the composites increased by ~ 31% and 39% at the same fiber concentration. Thermal stability improved with a 10 °C increase in Tonset temperature compared to neat PP, indicating enhanced thermal stability. Fourier transform infrared spectroscopy confirms the chemical interactions between the fiber and PP matrix, while field emission scanning electron microscopy provided insights into fiber-matrix interfacial bonding through fractured and smooth surface analysis. These findings emphasize the important influence of fiber content on improving the mechanical and thermal properties of PP/BF composites. Furthermore, the results demonstrate the potential of BF-reinforced PP composites as lightweight, cost-efficient, and sustainable materials for use in automotive applications.

Journal: Bangladesh Journal of physics, Publisher: Bangladesh Physical Society

Abstract: Coal-based thermal power plants are essential for meeting the growing energy demands of developing countries like Bangladesh. However, their environmental impact, particularly on agriculture and ecosystems, raises serious concerns. This study assesses the environmental consequences of the Payra Thermal Power Plant in the Kalapara region, focusing on air, water, and soil quality, as well as agricultural productivity and biodiversity. This study analyzed key pollutants (SO₂, NOx, PM, and heavy metals from fly ash) and their impact on soil fertility, crop yield, and aquatic biodiversity. Additionally, greenhouse gas emissions such as carbon dioxide (CO₂), methane (CH₄), and nitrous oxide (N₂O) contribute to climate change and local air pollution. Field data were collected through air and water quality monitoring, soil analysis, and structured farmer surveys within a 9 km radius of the plant. The findings indicate a decline in agricultural output, contamination of water bodies, and disruptions in fish populations, particularly the economically significant Ilish fish. The study highlights the urgent need for mitigation strategies, including advanced emission control technologies, sustainable waste management, and stricter environmental regulations, to minimize ecological degradation while maintaining energy production.

Journal: Physical Chemistry Research, Publisher: Iranian Chemical Society, Rank =Q2,   IF =2.9

Abstract: First-principles molecular dynamics (FPMD) regarding electron removal was used to investigate the decomposition of lithium peroxide (Li2O2) as a model of the cathode reaction in a lithium–air (Li–O2) battery. The decomposition of Li2O2 was demonstrated in a vacuum and the Li2O2 cluster at the surface of the carbon cathode as a function of the number of electrons that was removed from the system. Further, the Li2O2 cluster was decomposed into Li+ and LiO2, after which it almost formed Li+ and molecular oxygen (O2). The formation of O2 after delithiation was confirmed from the measured bond length, frequency, and atomic charge analysis. The estimated voltage that was required for the decomposition reaction was calculated from the free energy changes (~4.0 V); it agreed well with the experimental value. Moreover, the carbon layer increased the voltage, indicating that the interaction of Li2O2 with the cathode surface also contributed to the charging voltage.

Journal: European Biophysics Journal, Publisher: Springer Nature, Rank= Q2, IF= 2.2

Abstract: Efficient molecular transport via reversible electroporation requires sustained existence of the pore without causing irreversible cellular damage. In this study, we used molecular dynamics simulations to investigate pore formation during electroporation, and we characterized the transition to hydrophilic pores. Our simulations reveal that during the hydrophilic state, the reapplication of an electric field, even at reduced magnitudes, extends the pore duration while maintaining structural integrity. Furthermore, we established that the pore size can be controlled by regulating the intervals between successive electric field pulses, offering precise control over membrane permeabilization. These findings provide a foundation for fine-tuning electroporation protocols, enabling customized permeabilization strategies based on the properties of the molecules to be delivered. This approach has the potential to significantly improve the efficacy of targeted drug delivery and gene therapy. It also creates new possibilities for precise and controlled cellular manipulation in therapeutic contexts.

Journal: Journal of Biological Research, Publisher: ACS

Abstract: Transient pore formation in lipid membranes plays a critical role in diverse biological and synthetic processes. Understanding the molecular transport mechanism through these membrane pores is a key step in the optimization of drug release and membrane integrity regulation. In this study, we investigated molecular transport through nanopores formed in the membrane of Giant Unilamellar Vesicles (GUVs) using finite element simulation in COMSOL Multiphysics. We explored the impact of nanopore diameter (16–60 nm) and fluorescent probe size (RSE 0.74–5.00 nm) on molecular transport. Using Fick's law of diffusion and the Stokes-Einstein equation, we calculated leakage rate constants (kleak) for various fluorescent probe sizes. Simulations revealed that larger nanopores significantly increased leakage rates, whereas increasing probe size led to slower leakage. Additionally, larger suspension areas accelerated molecular clearance from the vesicle, amplifying overall flux. The model was validated against experimental data on magainin 2-induced pores, showing strong agreement and confirming the accuracy of our approach. These findings provide insight into nanopore-mediated transport and offer a predictive framework for designing membrane-permeabilizing systems in synthetic biology and drug delivery applications.

Journal: Journal of Bangladesh Chemical Society

Journal: European Biophysics Journal, Publisher: Springer Link, Rank = Q2,  IF= 2.2

Abstract: Biomembranes regulate molecular transport essential to cellular function and numerous biomedical applications, such as drug delivery and gene therapy. This study simulates molecular transport through nano-sized multipores in Giant Unilamellar Vesicles (GUVs) using COMSOL Multiphysics. We analyzed the diffusion dynamics of fluorescent probes—including Calcein, Texas-red dextran 3000 (TRD- 3k), TRD- 10k, and Alexa Fluor-labeled soybean trypsin inhibitor (AF-SBTI)—across different pore sizes, and derived rate constants using curve fitting that closely align with experimental data. Additionally, an analytical model based on Fick’s law of diffusion provides further insight into transport efficiency. This approach offers a novel perspective by examining simultaneous transport through multiple nanopores, which better mimics realistic biological environments compared to traditional single-pore studies. We used COMSOL for efficiently simulating large-scale, multi-nanopore systems, particularly in biomedical applications where modeling of complex transport phenomena is essential. This work provides new insights into multipore-mediated transport, critical for optimizing nanopore-based drug delivery and advancing the understanding of cellular transport mechanisms.

Journal: Journal of Biological Physics, Publisher: Springer Link, Rank = Q2, IF=2.2

Abstract: Electroporation, a widely used physical method for transiently increasing cell permeability, facilitates molecular delivery for therapeutic and research applications. While electroporation proves to be a useful process, the mechanisms of pore formation and molecular transport remain incompletely understood. This study investigates the dynamics of electropore formation in lipid bilayers using molecular dynamics (MD) simulations and subsequent molecular transport by quantitative diffusion modeling. MD simulations reveal different stages of pore formation under applied electric fields, focusing on the lipid headgroup realignment and the hydration process of the pores. An FDM (Finite Difference Method)-based transport model quantifies the transport of molecules, such as glucose, calcein and bleomycin, using pore dimensions obtained from MD simulations. The results demonstrate a size-dependent transport efficiency, with smaller molecules diffusing more rapidly than larger ones. This work underscores the synergy between atomistic simulations and macroscopic transport modeling. Also, the findings offer valuable insights for optimizing electroporation protocols and developing targeted delivery systems for drugs and genetic material.

Journal: MRS Communications, Publisher: Springer Link, IF=2.3  Rank= Q2

Abstract: We investigated CO coverage (θCO) on Pt2Ru3 nanoparticle with various morphologies in H2/CO mixture gas atmosphere at 333 K by grand canonical ensemble Monte Carlo (GCMC) combined with quantitative structure–property relationship. In nanoparticles enclosed by (111) facets, θCO was significantly reduced when the surface and the subsurface were composed of Pt and Ru, respectively. The nanoparticles with homogeneously mixed surface showed low θCO, while the Janus-type showed high θCO. A similar tendency was obtained in the (100)-enclosed nanoparticle. These results revealed that the homogeneous mixing of Pt and Ru on the surface is essential to increase the CO tolerance.