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Chemistry: Recent submissions
Now showing items 621-640 of 964
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Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
(American Institute of Physics, 2003-04-11)Extending to continuous potentials a cleaving wall molecular dynamics simulation method recently developed for the hard-sphere system [Phys. Rev. Lett. 85, 4751 (2000)], we calculate the crystal–melt interfacial free ... -
Structure of a soft-sphere fluid at a soft repulsive wall: A comparison of weighted density-functional theories
(American Institute of Physics, 2004-05-26)Density-functional theory is used to investigate the structure of a soft-sphere fluid at a soft wall. The fluid is modeled by an inverse sixth–power repulsive pair potential and the fluid particles interact with a flat ... -
The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations
(American Institute of Physics, 2006-09-05)We have calculated the interfacial free energy for the hard-sphere system, as a function of crystal interface orientation, using a method that examines the fluctuations in the height of the interface during molecular ... -
Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation
(American Institute of Physics, 2006-01-30) -
On the connection between Gaussian statistics and excited-state linear response for time-dependent fluorescence
(American Institute of Physics, 2007-06-06)Time-dependent fluorescence (TDF) of a chromophore in a polar or nonpolar solvent is frequently simulated using linear-response approximations. It is shown that one such linear-response-type approximation for the TDF Stokes ... -
Transport properties of CO2-expanded acetonitrile from molecular dynamics simulations
(American Institute of Physics, 2007-02-21)Carbon-dioxide-expanded liquids, which are mixtures of organic liquids and compressed CO2, are novel media used in chemical processing. The authors present a molecular simulation study of the transport properties of liquid ... -
Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations
(American Physical Society, 2008-10-30)Using molecular-dynamics simulation coupled with an analysis of equilibrium capillary fluctuations in interfacial position, we compute the magnitude and anisotropy of the interfacial free energy γ for a binary hard-sphere ... -
Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration
(American Institute of Physics, 2009-09-18)We calculate the solid-liquid interfacial free energyγsl for the Lennard-Jones (LJ) system at several points along the pressure-temperature coexistence curve using molecular-dynamics simulation and Gibbs–Cahn integration. ... -
Calculation of the interfacial free energy of a fluid at a static wall by Gibbs–Cahn integration
(American Institute of Physics, 2010-05-24)The interface between a fluid and a static wall is a useful model for a chemically heterogeneous solid-liquid interface. In this work, we outline the calculation of the wall-fluid interfacial free energy(γwf) for such ... -
Time-dependent fluorescence in nanoconfined solvents: Linear-response approximations and Gaussian statistics
(American Institute of Physics, 2011-08-26)The time-dependent fluorescence of a model dye molecule in a nanoconfined solvent is used to test approximations based on the dynamic and static linear-response theories and the assumption of Gaussian statistics. Specifically, ... -
Interfacial free energy of a hard-sphere fluid in contact with curved hard surfaces
(American Physical Society, 2012-12-20)Using molecular-dynamics simulation, we have calculated the interfacial free energy γ between a hard-sphere fluid and hard spherical and cylindrical colloidal particles, as functions of the particle radius R and the fluid ... -
van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks
(American Physical Society, 2012-02-06)The van der Waals density functional (vdW-DF) formalism is employed in a study of the binding energetics for CO2 in a set of five zeolitic imidazolate framework (ZIF) compounds. The ZIF structures investigated share the ... -
Acute Effects of Aerosolized S-Nitrosoglutathione in Cystic Fibrosis
(American Thoracic Society, 2002-04-01)S-Nitrosoglutathione (GSNO), a naturally occurring constituent of airway lining fluid, enhances ciliary motility, relaxes airway smooth muscle, inhibits airway epithelial amiloride-sensitive sodium transport, and prevents ... -
Variable wave vector second harmonic generation in phenanthrene
(American Institute of Physics, 1982-01-01)Second harmonic generation is observed in phenanthrene crystals. The experimental set is used allowed the simultaneous detection of two proton excitation (TPE) and second harmonic generation.(SHG). (AIP) -
Picosecond timescale Raman processes and spectroscopy
(International Union of Pure and Applied Chemistry, 1985-01-01) -
Nonresonant hyper‐Raman and hyper‐Rayleigh scattering in benzene and pyridine
(American Institute of Physics, 1989-01-01)Nonresonant hyper‐Raman and hyper‐Rayleigh spectra excited at 1064 nm are reported for neat benzene and pyridine. The theory of Herzberg–Teller vibronic coupling in nonresonant and preresonant hyper‐Raman scattering is ... -
Picosecond laser timing by rf phase shifting
(American Institute of Physics, 1990-01-01)Generation of picosecond and nanosecond time‐scale time delays in a pump‐probe laser system has been implemented without the use of an optical delay line, by rf‐phase shifting of the mode‐locking rf‐signal. The system ... -
The Intramolecular Loss of Fluorescence by Lysine Derivatized with Naphthalenedialdehyde
(Optical Society of America, 1990-01-01)Derivatization of primary amines such as amino acids and peptides with naphthalenedialdehyde (NDA) in the presence of cyanide ion yields cyanobenzo[f]-isoindole (CBI) adducts that are highly fluorescent. However, the ... -
Fourier Transform Raman Spectroscopy of Photoactive Proteins with Near-Infrared Excitation
(Optical Society of America, 1990-07-01)The Fourier transform (FT) Raman spectroscopic treatment of the photoactive proteins bacteriorhodopsin and the photosynthetic reaction center is reported, with excitation at 1.06 μm. Excitation at this wavelength circumvents ... -
Time‐resolved anisotropic coherent anti‐Stokes Raman scattering: A new probe of reorientational dynamics
(American Institute of Physics, 1993-09-01)A formalism for the time‐dependent anisotropic third‐order susceptibility induced by a linearly polarized excitation pulse has been derived to describe the time dependence of coherent anti‐Stokes Raman scattered(CARS) and ...