Band gaps of crystalline solids from Wannier-localization-based optimal tuning of a screened range-separated hybrid functional.

Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within density functional theory is a long-standing challenge. Here, we present a simple and inexpensive method that achieves this by means of nonempirical optimal tuning of the parameters of a screened range-separated hybrid functional. The tuning involves the enforcement of an ansatz that generalizes the ionization potential theorem to the removal of an electron from an occupied state described by a localized Wannier function in a modestly sized supercell calculation.

Tunable tunnel barriers in a semiconductor via ionization of individual atoms.

We report scanning tunneling microscopy (STM) studies of individual adatoms deposited on an InSb(110) surface. The adatoms can be reproducibly dropped off from the STM tip by voltage pulses, and impact tunneling into the surface by up to ∼100×. The spatial extent and magnitude of the tunneling effect are widely tunable by imaging conditions such as bias voltage, set current and photoillumination.

At-line process analytical technology (PAT) for more efficient scale up of biopharmaceutical microfiltration unit operations.

Tangential flow microfiltration (MF) is a cost-effective and robust bioprocess separation technique, but successful full scale implementation is hindered by the empirical, trial-and-error nature of scale-up. We present an integrated approach leveraging at-line process analytical technology (PAT) and mass balance based modeling to de-risk MF scale-up. Chromatography-based PAT was employed to improve the consistency of an MF step that had been a bottleneck in the process used to manufacture a therapeutic protein.

Response of electrochemical oxygen sensors to inert gas-air and carbon dioxide-air mixtures: measurements and mathematical modelling.

Electrochemical oxygen gas sensors are widely used for monitoring the state of inertisation of flammable atmospheres and to warn of asphyxiation risks. It is well established but not widely known by users of such oxygen sensors that the response of the sensor is affected by the nature of the diluent gas responsible for the decrease in ambient oxygen concentration. The present work investigates the response of electrochemical sensors, with either acid or alkaline electrolytes, to gas mixtures comprising air with enhanced levels of nitrogen, carbon dioxide, argon or helium.

Flammable gas cloud build up in a ventilated enclosure.

Ventilation is frequently used as a means for preventing the build up of flammable or toxic gases in enclosed spaces. The effectiveness of the ventilation often has to be considered as part of a safety case or risk assessment. In this paper methods for assessing ventilation effectiveness for hazardous area classification are examined.