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Articles 1 - 6 of 6
Full-Text Articles in Physics
Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study, Aulia Fikri Hidayat, Taufik Muhammad Fakih
Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study, Aulia Fikri Hidayat, Taufik Muhammad Fakih
Makara Journal of Science
Black cumin is commonly used as traditional medicine due to its wide range of pharmacological potential. Black cumin oil (BCO) was often prepared as nanoemulsion to improve its solubility, stability, and bioavailability. This study was conducted to investigate the molecular behavior as well as structural evolution of BCO-surfactant systems during self-assembly micellization using molecular dynamics (MD) simulations. Several BCO constituents and variations of surfactants were employed to model BCO-surfactant systems. 50 ns of MD simulations were performed to elucidate their evolution of structures and physicochemical properties during formation. Results showed that BCO-tween20 and BCO-lecithin were able to form spherical-shaped micelles …
Bridging The 12-6-4 Model And The Fluctuating Charge Model, Pengfei Li
Bridging The 12-6-4 Model And The Fluctuating Charge Model, Pengfei Li
Chemistry: Faculty Publications and Other Works
Metal ions play important roles in various biological systems. Molecular dynamics (MD) using classical force field has become a popular research tool to study biological systems at the atomic level. However, meaningful MD simulations require reliable models and parameters. Previously we showed that the 12-6 Lennard-Jones nonbonded model for ions could not reproduce the experimental hydration free energy (HFE) and ion-oxygen distance (IOD) values simultaneously when ion has a charge of +2 or higher. We discussed that this deficiency arises from the overlook of the ion-induced dipole interaction in the 12-6 model, and this term is proportional to 1/r …
Toward Improving Understanding Of The Structure And Biophysics Of Glycosaminoglycans, Elizabeth K. Whitmore
Toward Improving Understanding Of The Structure And Biophysics Of Glycosaminoglycans, Elizabeth K. Whitmore
Electronic Theses and Dissertations
Glycosaminoglycans (GAGs) are the linear carbohydrate components of proteoglycans (PGs) that mediate PG bioactivities, including signal transduction, tissue morphogenesis, and matrix assembly. To understand GAG function, it is important to understand GAG structure and biophysics at atomic resolution. This is a challenge for existing experimental and computational methods because GAGs are heterogeneous, conformationally complex, and polydisperse, containing up to 200 monosaccharides. Molecular dynamics (MD) simulations come close to overcoming this challenge but are only feasible for short GAG polymers. To address this problem, we developed an algorithm that applies conformations from unbiased all-atom explicit-solvent MD simulations of short GAG polymers …
Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss
Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss
Theses and Dissertations
Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …
Interactions Between Densely Grafted Molten Polymer Brushes:Scaling Theories Versus Molecular Simulations, Aykut Erbaş
Interactions Between Densely Grafted Molten Polymer Brushes:Scaling Theories Versus Molecular Simulations, Aykut Erbaş
Turkish Journal of Physics
Using molecular dynamics simulations and scaling arguments, we analyzed the interactions between two identical molten polymer brushes intermediately and strongly compressed towards each other at melt conditions. The width of the overlap region, in which monomers of the linear chains composing the two brushes interact, increases as the polymer-grafted surfaces are brought closer. If two-brush coated surfaces are as close as the characteristics size of the grafted chains, the overlap region is directly controlled by intersurface distance. At intermediate compression, the width of the overlap region scales with the end-to-end size of chain sections within the overlap region. This result …
Investigating Ice Nucleation At Negative Pressures Using Molecular Dynamics: A First Order Approximation Of The Dependence Of Ice Nucleation Rate On Pressure, Elise Rosky
Dissertations, Master's Theses and Master's Reports
Atmospheric scientists and climate modelers are faced with uncertainty around the process of ice production in clouds. While significant progress has been made in predicting homogeneous and heterogeneous ice nucleation rates as a function of temperature, recent experiments have shown that ice nucleation rates can be enhanced without decreasing temperature, through various mechanical agitations. One hypothesis for these findings is that mechanisms of stretching water and thereby inducing negative pressure in the liquid could lead to an increase in freezing rate. To better understand the viability of this concept, the effect of negative pressure on ice nucleation rates needs to …