Search Results - "Koenig, Peter H"

Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in WaterThe Effect of the Force Field by Tang, Xueming, Koenig, Peter H, Larson, Ronald G

“…Molecular dynamic (MD) simulations of preassembled sodium dodecyl sulfate (SDS) micelles are carried out using three versions of GROMOS, as well as CHARMM36,…”
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Atomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids by Morrow, Brian H, Koenig, Peter H, Shen, Jana K

“…Detailed knowledge of the self-assembly and phase behavior of pH-sensitive surfactants has implications in areas such as targeted drug delivery. Here we…”
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Asymmetric Electrostatic and Hydrophobic–Hydrophilic Interaction Forces between Mica Surfaces and Silicone Polymer Thin Films by Donaldson, Stephen H, Das, Saurabh, Gebbie, Matthew A, Rapp, Michael, Jones, Louis C, Roiter, Yuri, Koenig, Peter H, Gizaw, Yonas, Israelachvili, Jacob N

“…We have synthesized model hydrophobic silicone thin films on gold surfaces by a two-step covalent grafting procedure. An amino-functionalized gold surface…”
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Nonmonotonic Scission and Branching Free Energies as Functions of Hydrotrope Concentration for Charged Micelles by Mandal, Taraknath, Koenig, Peter H, Larson, Ronald G

“…Using coarse-grained molecular dynamics simulations and an umbrella sampling method that uses local surfactant density as a reaction coordinate, we directly…”
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Boundary Lubrication Performance of Polyelectrolyte–Surfactant Complexes on Biomimetic Surfaces by Weiand, Erik, Koenig, Peter H., Rodriguez-Ropero, Francisco, Roiter, Yuri, Angioletti-Uberti, Stefano, Dini, Daniele, Ewen, James P.

“…Aqueous mixtures of oppositely charged polyelectrolytes and surfactants are useful in many industrial applications, such as shampoos and hair conditioners. In…”
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Multiscale Modeling of the Effects of Salt and Perfume Raw Materials on the Rheological Properties of Commercial Threadlike Micellar Solutions by Tang, Xueming, Zou, Weizhong, Koenig, Peter H, McConaughy, Shawn D, Weaver, Mike R, Eike, David M, Schmidt, Michael J, Larson, Ronald G

“…We link micellar structures to their rheological properties for two surfactant body-wash formulations at various concentrations of salts and perfume raw…”
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Coarse-grained molecular models of the surface of hair by Weiand, Erik, Ewen, James P, Koenig, Peter H, Roiter, Yuri, Page, Steven H, Angioletti-Uberti, Stefano, Dini, Daniele

“…We present a coarse-grained molecular model of the surface of human hair, which consists of a supported lipid monolayer, in the MARTINI framework. Using…”
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Scission Free Energies for Wormlike Surfactant Micelles: Development of a Simulation Protocol, Application, and Validation for Personal Care Formulations by Wang, Huan, Tang, Xueming, Eike, David M, Larson, Ronald G, Koenig, Peter H

“…We present a scheme to calculate wormlike micelle scission free energies from a potential of mean force (PMF) derived from a weighted histogram analysis method…”
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Nanoscale friction of biomimetic hair surfaces by Weiand, Erik, Ewen, James P, Roiter, Yuri, Koenig, Peter H, Page, Steven H, Rodriguez-Ropero, Francisco, Angioletti-Uberti, Stefano, Dini, Daniele

“…We investigate the nanoscale friction between biomimetic hair surfaces using chemical colloidal probe atomic force microscopy experiments and nonequilibrium…”
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Self-Assembly and Bilayer–Micelle Transition of Fatty Acids Studied by Replica-Exchange Constant pH Molecular Dynamics by Morrow, Brian H, Koenig, Peter H, Shen, Jana K

“…Recent interest in the development of surfactant-based nanodelivery systems targeting tumor sites has sparked our curiosity in understanding the detailed…”
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Rates of cavity filling by liquids by Seo, Dongjin, Schrader, Alex M., Chen, Szu-Ying, Kaufman, Yair, Cristiani, Thomas R., Page, Steven H., Koenig, Peter H., Gizaw, Yonas, Lee, Dong Woog, Israelachvili, Jacob N.

“…Understanding the fundamental wetting behavior of liquids on surfaces with pores or cavities provides insights into the wetting phenomena associated with rough…”
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The shape and dynamics of deformations of viscoelastic fluids by water droplets by Seo, Dongjin, Chen, Szu-Ying, Lee, Dong Woog, Schrader, Alex M., Ahn, Kollbe, Page, Steve, Koenig, Peter H., Gizaw, Yonas, Israelachvili, Jacob N.

“…[Display omitted] Many studies on the deformation of soft films by liquids confirmed the increase in the radius of the deformation and the decrease in the…”
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Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory by Minkara, Mona S., Josephson, Tyler R., Venteicher, Connor L., Greenvall, Benjamin R., Lindsey, Rebecca K., Koenig, Peter H., Siepmann, J. Ilja

“…Adsorption of n-nonane/1-hexanol (C9/C6OH) mixtures into the lamellar phase formed by a 50/50 w/w triethylene glycol mono-n-decyl ether (C10E3)/water system…”
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Automated Measurement of Spatially Resolved Hair–Hair Single Fiber Adhesion by Cristiani, Thomas R, Cadirov, Nicholas A, Zhang, Zhanping, Shi, Zhiwei, Bureiko, Andrei, Andresen Eguiluz, Roberto C, Kristiansen, Kai, Scott, Jeffrey, Meinert, Knut, Koenig, Peter H, Israelachvili, Jacob N

“…The adhesion force between individual human hair fibers in a crosshair geometry was measured by observing their natural bending and adhesive jumps out of…”
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Contact Angle and Adhesion Dynamics and Hysteresis on Molecularly Smooth Chemically Homogeneous Surfaces by Chen, Szu-Ying, Kaufman, Yair, Schrader, Alex M, Seo, Dongjin, Lee, Dong Woog, Page, Steven H, Koenig, Peter H, Isaacs, Sandra, Gizaw, Yonas, Israelachvili, Jacob N

“…Measuring truly equilibrium adhesion energies or contact angles to obtain the thermodynamic values is experimentally difficult because it requires…”
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Probing Additive Loading in the Lamellar Phase of a Nonionic Surfactant: Gibbs Ensemble Monte Carlo Simulations Using the SDK Force Field by Minkara, Mona S., Lindsey, Rebecca K., Noether, Celeste O., Venteicher, Connor L., Jamadagni, Sumanth N., Eike, David M., Ghobadi, Ahmad F., Koenig, Peter H., Siepmann, J. Ilja

“…Understanding solute uptake into soft microstructured materials, such as bilayers and worm-like and spherical micelles, is of interest in the pharmaceutical,…”
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Comment on “Phase Behavior of Ternary Mixtures of Water–Vanillin–Ethanol for Vanillin Extraction via Dissipative Particle Dynamics” by Koenig, Peter H, Eike, David M, Murch, Bruce P, Klamt, Andreas

“…This comment addresses a few issues of concern regarding the use of Dissipative Particle Dynamics (DPD) to characterize molecular phase diagrams and identify…”
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Simulating pH Titration of a Single Surfactant in Ionic and Nonionic Surfactant Micelles by Morrow, Brian H, Wang, Yuhang, Wallace, Jason A, Koenig, Peter H, Shen, Jana K

“…Calculation of surfactant pK a’s in micelles is a challenging task using traditional electrostatic methods due to the lack of structural data and information…”
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Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit-solvent model by Wang, Yuhang, Wallace, Jason A., Koenig, Peter H., Shen, Jana K.

“…In recent years, all‐atom and coarse‐grained models have been developed andapplied to simulations of micelles and biological membranes. Here, we explorethe…”
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Predicting proton titration in cationic micelle and bilayer environments by Morrow, Brian H, Eike, David M, Murch, Bruce P, Koenig, Peter H, Shen, Jana K

“…Knowledge of the protonation behavior of pH-sensitive molecules in micelles and bilayers has significant implications in consumer product development and…”
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