The use of genetic algorithms to maximize the performance of a partially lined screened room

This paper shows that it is possible to use genetic algorithms to optimize the layout of ferrite tile absorber in a partially lined screened enclosure to produce a "best" performance. The enclosure and absorber are modeled using TLM modeling techniques and the performance is determined by comparison with theoretical normalized site attenuation of free space. The results show that it is possible to cover just 80% of the surface of the enclosure with ferrite absorber and obtain a response which is within +/-4 dB of the free space response between 40 and 200 MHz

Influence of Dielectric Environment upon Isotope Effects onGlycoside Heterolysis: Computational Evaluation and AtomicHessian Analysis

Isotope effects depend upon the polarity of the bulk medium in which a chemical process occurs. Implicit solvent calculations with molecule-shaped cavities show that the equilibrium isotope effect (EIE) for heterolysis of the glycosidic bonds in 5′-methylthioadenosine and in 2-(p-nitrophenoxy)tetrahydropyran, both in water, are very sensitive in the range 2 ≤ ε ≤ 10 to the relative permittivity of the continuum surrounding the oxacarbenium ion. However, different implementations of nominally the same PCM method can lead to opposite trends being predicted for the same molecule. Computational modeling of the influence of the inhomogeneous effective dielectric surrounding a substrate within the protein environment of an enzymic reaction requires an explicit treatment. The EIE (KH/KD) for transfer of cyclopentyl, cyclohexyl, tetrahydrofuranyl and tetrahydropyranyl cations from water to cyclohexane is predicted by B3LYP/6-31+G(d) calculations with implicit solvation and confirmed by B3LYP/6-31+G(d)/OPLS-AA calculations with averaging over many explicit solvation configurations. Atomic Hessian analysis, whereby the full Hessian is reduced to the elements belonging to a single atom at the site of isotopic substitution, reveals a remarkable result for both implicit and explicit solvation: the influence of the solvent environment on these EIEs is essentially captured completely by only a 3 × 3 block of the Hessian, although these values must correctly reflect the influence of the whole environment. QM/MM simulation with ensemble averaging has an important role to play in assisting the meaningful interpretation of observed isotope effects for chemical reactions both in solution and catalyzed by enzymes

Digital Droplet PCR for Influenza Vaccine Development

AbstractDevelopment of influenza vaccine processes requires virus quantification to optimize conditions in cell culture or in the associated downstream purification steps. Modern methods include qPCR, which utilizes TaqMan chemistry to detect and quantify viral RNA by comparison of a RNA standard of known concentration. Digital droplet PCR (ddPCR) is similar to qPCR in that it shares the same chemistry for nucleic acid detection. However, in ddPCR, the sample is diluted into partitions (‘droplets’) in order to separate and isolate single molecules. Upon PCR amplification, the droplet's fluorescent intensity depends on the presence or absence of the target; as such, positive and negative droplets are identified, which allows for absolute quantification of the viral genomes. The digital approach has enabled several key advantages. First, a standard is no longer required. Second, efficiency of the reverse transcription and the kinetics of the amplification, principles in qPCR, have no impact on the final digital PCR quantification. For this reason, the extracted RNA does not need to be purified from the reagents needed to lyse the virus. Also, viral associated RNA released by infected cells can be measured directly, further improving the quality of the data generated. Additional improvements to the approach include duplexing with a second assay that measures host cell DNA concentration. The method has been successfully implemented with automation in support of multiple upstream and downstream process development efforts for influenza vaccine manufacturing

Cooperative Carbon Dioxide Adsorption in Alcoholamine- and Alkoxyalkylamine-Functionalized Metal-Organic Frameworks.

A series of structurally diverse alcoholamine- and alkoxyalkylamine-functionalized variants of the metal-organic framework Mg2 (dobpdc) are shown to adsorb CO2 selectively via cooperative chain-forming mechanisms. Solid-state NMR spectra and optimized structures obtained from van der Waals-corrected density functional theory calculations indicate that the adsorption profiles can be attributed to the formation of carbamic acid or ammonium carbamate chains that are stabilized by hydrogen bonding interactions within the framework pores. These findings significantly expand the scope of chemical functionalities that can be utilized to design cooperative CO2 adsorbents, providing further means of optimizing these powerful materials for energy-efficient CO2 separations

Effect of Pore Geometry on Ultra-Densified Hydrogen in Microporous Carbons

This is the final version. Available on open access from Elsevier via the DOI in this recordOur investigations into molecular hydrogen (H2) confined in microporous carbons with different pore geometries at 77 K have provided detailed information on effects of pore shape on densification of confined H2 at pressures up to 15 MPa. We selected three materials: a disordered, phenolic resin-based activated carbon, a graphitic carbon with slit-shaped pores (titanium carbidederived carbon), and single-walled carbon nanotubes, all with comparable pore sizes of < 1 nm. We show via a combination of in situ inelastic neutron scattering studies, high-pressure H2 adsorption measurements, and molecular modelling that both slit-shaped and cylindrical pores with a diameter of ~0.7 nm lead to significant H2 densification compared to bulk hydrogen under the same conditions, with only subtle differences in hydrogen packing (and hence density) due to geometric constraints. While pore geometry may play some part in influencing the diffusion kinetics and packing arrangement of hydrogen molecules in pores, pore size remains the critical factor determining hydrogen storage capacities. This confirmation of the effects of pore geometry and pore size on the confinement of molecules is essential in understanding and guiding the development and scale-up of porous adsorbents that are tailored for maximising H2 storage capacities, in particular for sustainable energy applications.Engineering and Physical Sciences Research Council (EPSRC

Dynamic Network Centrality Summarizes Learning in the Human Brain

We study functional activity in the human brain using functional Magnetic Resonance Imaging and recently developed tools from network science. The data arise from the performance of a simple behavioural motor learning task. Unsupervised clustering of subjects with respect to similarity of network activity measured over three days of practice produces significant evidence of `learning', in the sense that subjects typically move between clusters (of subjects whose dynamics are similar) as time progresses. However, the high dimensionality and time-dependent nature of the data makes it difficult to explain which brain regions are driving this distinction. Using network centrality measures that respect the arrow of time, we express the data in an extremely compact form that characterizes the aggregate activity of each brain region in each experiment using a single coefficient, while reproducing information about learning that was discovered using the full data set. This compact summary allows key brain regions contributing to centrality to be visualized and interpreted. We thereby provide a proof of principle for the use of recently proposed dynamic centrality measures on temporal network data in neuroscience

The role of E1-E2 interplay in multiphonon Coulomb excitation

In this work we study the problem of a charged particle, bound in a harmonic-oscillator potential, being excited by the Coulomb field from a fast charged projectile. Based on a classical solution to the problem and using the squeezed-state formalism we are able to treat exactly both dipole and quadrupole Coulomb field components. Addressing various transition amplitudes and processes of multiphonon excitation we study different aspects resulting from the interplay between E1 and E2 fields, ranging from classical dynamic polarization effects to questions of quantum interference. We compare exact calculations with approximate methods. Results of this work and the formalism we present can be useful in studies of nuclear reaction physics and in atomic stopping theory.Comment: 10 pages, 6 figure

Telehealth and Mobile Health Applied To IntegratedBehavioral Care: OpportunitiesFor Progress In New Hampshire

This paper is an accompanying document to a webinar delivered on May 16, 2017, for the New Hampshire Citizens Health Initiative (Initiative). As integrated behavioral health efforts in New Hampshire gain traction, clinicians, administrators, payers, and policy makers are looking for additional efficiencies in delivering high quality healthcare. Telehealth and mobile health (mHealth) have the opportunity to help achieve this while delivering a robust, empowered patient experience. The promise of video-based technology was first made in 1964 as Bell Telephone shared its Picturephone® with the world. This was the first device with audio and video delivered in an integrated technology platform. Fast-forward to today with Skype, FaceTime, and webinar tools being ubiquitous in our personal and business lives, but often slow to be adopted in the delivery of medicine. Combining technology-savvy consumers with New Hampshire’s high rate of electronic health record (EHR) technology adoption, a fairly robust telecommunications infrastructure, and a predominately rural setting, there is strong foundation for telehealth and mHealth expansion in New Hampshire’s integrated health continuum