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A polarizable molecular dynamics model for adiabatic electron transfer across the electrode|electrolyte interface is presented. The electronic polarizability of the water and of the metal electrode is accounted for by a dynamical fluctuating charge algorithm, image charges, and the Ewald summation adapted for a conducting interface. The effects of the solvent electronic polarizability are studied by computing the diabatic and adiabatic free energy curves for both polarizable and non-polarizable water models. This represents the first effort to compute the adiabatic free energy curves from simulation for a fully polarizable electrochemical system. 相似文献
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Alyssa B. Sanders Jacob T. Zangaro Nakoa K. Webber Ryan P. Calhoun Elizabeth A. Richards Samuel L. Ricci Hannah M. Work Daniel D. Yang Kaitlyn R. Casey Joseph C. Iovine Gabriela Baker Taylor V. Douglas Sierra B. Dutko Thomas J. Fasano Sarah A. Lofland Ashley A. Rajan Mihaela A. Vasile Benjamin R. Carone Nathaniel V. Nucci 《Molecules (Basel, Switzerland)》2022,27(5)
Despite considerable advances in recent years, challenges in delivery and storage of biological drugs persist and may delay or prohibit their clinical application. Though nanoparticle-based approaches for small molecule drug encapsulation are mature, encapsulation of proteins remains problematic due to destabilization of the protein. Reverse micelles composed of decylmonoacyl glycerol (10MAG) and lauryldimethylamino-N-oxide (LDAO) in low-viscosity alkanes have been shown to preserve the structure and stability of a wide range of biological macromolecules. Here, we present a first step on developing this system as a future platform for storage and delivery of biological drugs by replacing the non-biocompatible alkane solvent with solvents currently used in small molecule delivery systems. Using a novel screening approach, we performed a comprehensive evaluation of the 10MAG/LDAO system using two preparation methods across seven biocompatible solvents with analysis of toxicity and encapsulation efficiency for each solvent. By using an inexpensive hydrophilic small molecule to test a wide range of conditions, we identify optimal solvent properties for further development. We validate the predictions from this screen with preliminary protein encapsulation tests. The insight provided lays the foundation for further development of this system toward long-term room-temperature storage of biologics or toward water-in-oil-in-water biologic delivery systems. 相似文献
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The photo-induced electron and hole transfer across the semiconductor-dielectric interface in trap-dominated p-type organic field-effect transistors has been investigated. It has been observed that the transfer of electrons into the dielectric results in a decrease of the field-effect mobility of polarons, suggesting that additional shallow traps are generated in the conduction channel. Using this effect, the dependence of the field-effect mobility on the density of shallow traps, mu(N), has been measured, which allowed us to estimate the average polaron trapping time, tau_{tr}=50+/-10 ps, and the density of shallow traps, N0=(3+/-0.5) x 10(11) cm(-2), in the channel of single-crystal tetracene devices. 相似文献
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Salandria KJ Arico JW Calhoun AK McLaughlin LW 《Journal of the American Chemical Society》2011,133(6):1766-1768
We describe here the synthesis and properties of A-T rich DNA containing covalently bound water mimics located in the DNA minor groove. 相似文献
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Aubrey D. Calhoun Walter J. Kobos Terence A. Nile Crystal A. Smith 《Journal of organometallic chemistry》1979,170(2):175-179
(+)- and (?)-2,3-O-isopropylidene-2,3-dihydroxy-1,4-bis(diphenylarsino)butane, the arsenic analogs of (+)- and (?)-diop have been synthesized in good yields. These ligands give similar optical yields to diop in the asymmetric hydrosilylation of ketones, but lower optical yields for the asymmetric hydrogenation of α-acetamidocinnamic acid, but, in this case, yield the isomer having the opposite configuration to diop. 相似文献
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Mixing in microscale flows with rotating chains of paramagnetic particles can be enhanced by adjusting the ratio of viscous to magnetic forces so that chains dynamically break and reform. Lattice Boltzmann (LB) simulations were used to calculate the interaction between the fluid and suspended paramagnetic particles under the influence of a rotating magnetic field. Fluid velocities obtained from the LB simulations are used to solve the advection diffusion equation for massless tracer particles. At relatively high Mason numbers, small chains result in low edge velocities, and hence mixing is slower than at other Mason numbers. At low Mason numbers, long, stable chains form and produce little mixing toward the center of the chains. A peak in mixing rate is observed when chains break and reform. The uniformity of mixing is greater at higher Mason numbers because more small chains result in a larger number of small mixing areas. 相似文献