Coarse-grained force field (CGFF) methods were applied to study the self-assembly of sodium dodecyl sulfate with fragrance additives. The CGFF parameters were parameterized and validated using experimental and all-atom simulation data. Direct molecular dynamics simulations were carried out to characterize the initial aggregation, partitioning of fragrances, and chemical potentials of the surfactant and fragrance molecules in aggregates of different sizes. The equilibrium critical micelle concentrations (CMCs) and micelle size distributions, which could not be obtained by direct simulation, were predicted using the calculated chemical potentials in combination with a thermodynamic model. The predicted partitioning of fragrances, CMCs, micelle sizes, and micelle structures agree well with previously reported experimental data. Graphical abstract Enhancement of micelle size distribution using thermodynamic model.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-017-3364-2 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Generation of bovine decellularized testicular bio-scaffolds as a 3D platform for testis bioengineering.
Front Bioeng Biotechnol
January 2025
Department of Agricultural and Environmental Sciences - Production, Landscape, Agroenergy, Università degli Studi di Milano, Milan, Italy.
Accelerating the genetic selection to obtain animals more resilient to climate changes, and with a lower environmental impact, would greatly benefit by a substantial shortening of the generation interval. One way to achieve this goal is to generate male gametes directly from embryos. However, spermatogenesis is a complex biological process that, at present, can be partially reproduced only in the mouse.
View Article and Find Full Text PDFThe impact of different cooking temperatures on the quality and moisture distribution of beef.
Food Sci Technol Int
January 2025
College of Food Science and Engineering, Shandong Agricultural University, Tai'an, China.
The objective of this study was to investigate the water-holding capacity (WHC) and quality changes of beef during heating at specific temperatures (including 40 °C, 60 °C, 80 °C, and 100 °C), as well as the degradation of proteins and the distribution of water within the muscle at different heating temperatures. The experiment utilized the sirloin section from eight crossbred cattle of and breeds, with four sampling sessions, two cattle per session. Each cattle were divided into 30 beef sirloin samples, each weighing 150 ± 10 g, and each session was completed within 3 days with the following tests.
View Article and Find Full Text PDFSequential separation of anti-diabetic drugs in the presence of melamine as impurity using chromatographic methods.
BMC Chem
January 2025
Pharmaceutical Chemistry Department, Faculty of Pharmacy, Nahda University, Sharq El-Nile, Beni-Suef, 62511, Egypt.
The study of green analytical chemistry has garnered significant attention in the context of mitigating global environmental contamination. In this study, we present two methodologies for environmentally friendly chromatography that enable simultaneous and specific determination of Saxagliptin (SAX), metformin (MET), and a pharmacopoeial impurity of MET known as melamine (MEL). The initial method employed in this study is High-Performance Thin Layer Chromatography (HPTLC), which utilized 60 F 254 silica gel-coated Mark HPTLC plates on aluminum sheets as the stationary phase.
View Article and Find Full Text PDFNanocrystalline formulations typically contain stabilizing additives to minimize the risk of particle growth or agglomeration. This risk is particularly relevant when the nanosuspension is converted into a solid drug product as the original state of the nanosuspension should be restored upon redispersion of the drug product in vivo. In this work, the behavior of different nonionic and anionic surfactants in solid nanocrystalline formulations and their effects on redispersibility under biorelevant conditions were investigated.
View Article and Find Full Text PDFNano- and meso-scale aggregation of poly(N-isopropylacrylamide) below the lower critical solution temperature: A wide-angle dynamic light scattering study.
J Colloid Interface Sci
January 2025
Nanoscale Biophotonics Laboratory, University of Galway, University Road, Galway H91 TK33 Ireland. Electronic address:
Poly-N-isopropylacrylamide (PNIPAm), a thermorresponsive polymer, highly soluble in water below its lower critical solution temperature (LCST), is widely used in biomedical applications like drug delivery. Being able to measure PNIPAm size and aggregation state in solution quickly, inexpensively, and accurately below the LCST is critical when stoichiometric particle or molecular ratios are required. Dynamic light scattering (DLS) is probably the most widely available, and inexpensive nanoparticle sizing technique, but there are limitations with respect to sample polydispersity.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!