Chemical potential perturbation: a method to predict chemical potentials in periodic molecular simulations

A new method, called chemical potential perturbation (CPP), has been developed to predict the chemical potential as a function of density in periodic molecular simulations. The CPP method applies a spatially varying external force field to the simulation, causing the density to depend upon position in the simulation cell. Following equilibration the homogeneous (uniform or bulk) chemical potential as a function of density can be determined relative to some reference state after correcting for the effects of the inhomogeneity of the system. We compare three different methods of approximating this correction. The first method uses the van der Waals density gradient theory to approximate the inhomogeneous Helmholtz free energy density. The second method uses the local pressure tensor to approximate the homogeneous pressure. The third method uses the Triezenberg-Zwanzig definition of surface tension to approximate the inhomogeneous free energy density. If desired, the homogeneous pressure and Helmholtz free energy can also be predicted by the new method, as well as binodal and spinodal densities of a two-phase fluid region. The CPP method is tested using a Lennard-Jones (LJ) fluid at vapor, liquid, two-phase, and supercritical conditions. Satisfactory agreement is found between the CPP method and an LJ equation of state. The efficiency of the CPP method is compared to that for Widom's method under the tested conditions. In particular, the new method works well for dense fluids where Widom's method starts to fail.     

SERS spectroscopy and SERS imaging of Shewanella oneidensis using silver nanoparticles and nanowires

Facile and reproducible SERS signals from Shewanella oneidensis were obtained utilizing silver nanoparticles (AgNPs) and silver nanowires (AgNWs). Additionally, SERS images identify the distribution of SERS hot-spots. One important observation is the synergistically enhanced SERS signal when AgNPs and AgNWs are used in conjunction, due to constructively enhanced electromagnetic field.     

Photopatterning poly(p-phenylenevinylene) from xanthate precursor polymers

A simple, direct method for photopatterning poly(p-phenylenevinylene) (PPV) from a xanthate precursor polymer is presented. The effect of UV exposure on the resultant PPV is examined by UV-Vis, XPS, FTIR, and DC conductivity measurements. By optimizing the photolithographic conditions, a spatial resolution of one micron is obtained, with minimal impact to the properties of the photopatterned PPV.     

Molecular Control of Bioactivity in Sol-Gel Glasses

Bioactive materials can be divided into: Class A bioactive glasses which exhibit rapid bonding to bone and soft connective tissue and are osteoproductive, and osteoconductive; and Class B bioactive ceramics, which bond slowly only to bone and are only osteoconductive. Bioactive sol-gel glasses composed of SiO2-CaO-P2O5 have Class A behavior in vitro and in vivo and also resorb as they enhance the proliferation of new trabecular bone.     

Anti-stealth: WKB grapples with a corner

We show how the Wentzel-Kramers-Brillouin (WKB) approximation works for potentials with sharp corners.Dedicated to H. Walther on the of occasion his 60th birthday     

TG/MS capillary interface

A TA Instruments Thermal Analysis System (TG) has been interfaced to the Hewlett Packard 5972 quadrupole mass spectrometer. An OSS-2 variable outlet splitter was plumbed between the TG and the mass spectrometer. This interface allows continuous monitoring of the ion intensities of mass peaksm/e=18 (water) andm/e=44 (carbon dioxide) used to elucidate the TG transitions attributable to residual moisture in freeze-dried biological products. Moisture specifications must be met in order to insure product stability throughout the approved shelf life. TG/MS results are discussed for BCG Vaccine, BCG Live (Intravesical) and U. S. Standard Antihemophilic Factor. Karl Fischer and TG/MS moisture results are compared.     

The Relationship Between VHI Scores and Specific Acoustic Measures of Mildly Disordered Voice Production

This study was designed to examine the relationship between the Voice Handicap Index (VHI) and acoustic measures of voice samples common in clinical practice. Fifty participants, 38 women and 12 men, ranging in age from 19 to 80 years, with a mean age of 49 years, served as participants. Of these 50 participants, 17 participants could be included in the acoustic analysis of voice based on measures of error calculated with the TF32 software. All participants completed the VHI and provided voice samples including three trials of the sustained vowel /A/ at a comfortable loudness level as well as a connected speech sample consisting of the Zoo Passage. Acoustic measures were made with TF32 and Cool Edit software and included fundamental frequency, jitter %, shimmer %, signal-to-noise ratio, mean root-mean-square intensity, fundamental frequency standard deviation, aphonic periods, and breath groups. Results indicate that these measures were not predictive of overall VHI score, and no cohesive or predictable pattern was identified when comparing individual measures with overall VHI or with each subscale item. Likely contributions to this lack of correlation and subsequent clinical implications are discussed, as well as the direction for further research.     

Stress bounds for twisted bars of strip cross section

Bounds are established for the maximum resultant shear stress, and used to investigate the approximation involved in the value predicted for thin sections on the basis of the membrane analogy.