Performance of genetic algorithms in search for water splitting perovskites

We examine the performance of genetic algorithms (GAs) in uncovering solar water light splitters over a space of almost 19,000 perovskite materials. The entire search space was previously calculated using density functional theory to determine solutions that fulfill constraints on stability, band gap, and band edge position. Here, we test over 2500 unique GA implementations in finding these solutions to determine whether GA can avoid the need for brute force search, and thereby enable larger chemical spaces to be screened within a given computational budget. We find that the best GAs tested offer almost a 6 times efficiency gain over random search, and are comparable to the performance of a search based on informed chemical rules. In addition, the GA is almost 10 times as efficient as random search in finding half the solutions within the search space. By employing chemical rules, the performance of the GA can be further improved to approximately 12–17 better than random search. We discuss the effect of population size, selection function, crossover function, mutation rate, fitness function, and elitism on the final result, finding that selection function and elitism are especially important to GA performance. In addition, we determine that parameters that perform well in finding solar water splitters can also be applied to discovering transparent photocorrosion shields. Our results indicate that coupling GAs to high-throughput density functional calculations presents a promising method to rapidly search large chemical spaces for technological materials.     

Morphology,Mineralogy and Mixing of Individual Atmospheric Particles Over Kanpur (IGP): Relevance of Homogeneous Equivalent Sphere Approximation in Radiative Models

Estimation of the direct radiative forcing (DRF) by atmospheric particles is uncertain to a large extent owing to uncertainties in their morphology (shape and size), mixing states, and chemical composition. A region-specific database of the aforementioned physico-chemical properties (at individual particle level) is necessary to improve numerically-estimated optical and radiative properties. Till date, there is no detailed observation of the above mentioned properties over Kanpur in the Indo-Gangetic Plain (IGP). To fill this gap, an experiment was carried out at Kanpur (IITK; 26.52°N, 80.23°E, 142 m msl), India from April to July, 2011. Particle types broadly classified as (a) Cu-rich particles mixed with carbon and sulphur (b) dust and clays mixed with carbonaceous species (c) Fe-rich particles mixed with carbon and sulfur and (d) calcite (CaCO₃) particles aged with nitrate, were observed. The frequency distributions of aspect ratio (AR; indicator of extent of particle non-sphericity) of total 708 particles from April to June reveal that particles with aspect ratio range >1.2 to ≤1.4 were abundant throughout the experiment except during June when it was found to shift to high AR range, >1.4 to ≤1.6 (followed with another peak of AR i.e. >2 to ≤2.4) due to dust storm conditions enhancing the occurrence of more non-spherical particles over the sampling site. The spherical particles (and close to spherical shape; AR range, 1.0 to ≤1.2) were found to be <20% throughout the experiment with a minimum (11.5%) during June. Consideration of Homogeneous Equivalent Sphere Approximation (HESA) in the optical/radiative model over the study region is found to be irrelevant during the campaign.     

Competing Effects of Radio Frequency Fields on Carbon Nanotube/Resin Systems: Alignment versus Heating

This work shows that radio-frequency (RF) fields can simultaneously align carbon nanotubes (CNTs) dispersed in a resin and induce Joule heating to cure the resin. The timescales of alignment and curing using RF heating are numerically computed and compared at different field strengths in order to determine a temperature where alignment happens before the matrix crosslinks. Composites are experimentally fabricated at the desired target temperature and are optically analyzed and quantified; the CNT network is successfully aligned in the direction of the applied electric field. This methodology can be used to create composites where the local alignment can be varied across the sample. Composites fabricated using RF fields have higher electrical conductivity in the direction of the aligned CNTs than an oven-cured, randomly aligned sample. Also, RF-cured nanocomposites exhibit higher tensile strength and modulus in the direction of alignment compared to an oven-cured sample. Finally, it is further demonstrated how this methodology can be coupled with a direct ink writing additive manufacturing process to induce alignment in any desired direction, even orthogonal to the shear forces in the extrusion direction.     

Intrinsic viscosity of polymers and biopolymers measured by microchip

Intrinsic viscosity provides insight to molecular structure and interactions in solution. A new microchip method is described for fast and accurate measurements of viscosity and intrinsic viscosity of polymer and biopolymer solutions. Polymer samples are diluted with solvent in the microfluidic chip by imposing pressure gradients across the channel network. The concentration and flow dilutions of the polymer sample are calculated from the fluorescent signals recorded over a range of dilutions. The viscosities at various polymer dilutions are evaluated using mass and momentum balances in the pressure-driven microchannel flow. The technique is particularly important to many chemical, biological, and medical applications where sample is available in very small quantities. The intrinsic viscosity experiments were performed for three classes of polymer solutions: (a) poly(ethylene glycol), polymers with linear hydrocarbon chains; (b) bovine serum albumin, biopolymer chains with hydrophobic and hydrophilic amino acids, and (c) DNA fragments, biological macromolecules with double-stranded polymeric chains. The measured values of intrinsic viscosity agree remarkably well with the available data obtained using different methods. The data exhibit power law behavior for molecular weight as described by the Mark-Houwink-Sakurada equation. Experiments were performed to understand the effect of solvent quality and salt concentration on molecular conformations and the intrinsic viscosity of the polymers. This method offers a new way to study the conformational changes in proteins and DNA solutions in various buffer conditions such as pH, ionic strength, and surfactants. The effects of shear rate in the microchannel and mixing time on the accuracy and limitation of the measurement method are discussed.     

A Controlled Agitation Process for Improving Quality of Canned Green Beans during Agitation Thermal Processing

This work introduces the concept of a controlled agitation thermal process to reduce quality damage in liquid‐particulate products during agitation thermal processing. Reciprocating agitation thermal processing (RA‐TP) was used as the agitation thermal process. In order to reduce the impact of agitation, a new concept of “stopping agitations after sufficient development of cold‐spot temperature” was proposed. Green beans were processed in No. 2 (307×409) cans filled with liquids of various consistency (0% to 2% CMC) at various frequencies (1 to 3 Hz) of RA‐TP using a full‐factorial design and heat penetration results were collected. Corresponding operator's process time to impart a 10‐min process lethality (F_o) and agitation time (AT) were calculated using heat penetration results. Accordingly, products were processed again by stopping agitations as per 3 agitation regimes, namely; full time agitation, equilibration time agitation, and partial time agitation. Processed products were photographed and tested for visual quality, color, texture, breakage of green beans, turbidity, and percentage of insoluble solids in can liquid. Results showed that stopping agitations after sufficient development of cold‐spot temperatures is an effective way of reducing product damages caused by agitation (for example, breakage of beans and its leaching into liquid). Agitations till one‐log temperature difference gave best color, texture and visual product quality for low‐viscosity liquid‐particulate mixture and extended agitations till equilibration time was best for high‐viscosity products. Thus, it was shown that a controlled agitation thermal process is more effective in obtaining high product quality as compared to a regular agitation thermal process.     

Effect of functionalization on dispersion of POSS‐silicone rubber nanocomposites

The nanocomposite of PDMS using functionalized fumed silica and nonreactive POSS as fillers were prepared by blend method in a planetary mixer. Fumed silica was functionalized by aliphatic and aromatic groups to study the filler–filler interactions with the aliphatic and aromatic POSS fillers and consequently their influence on the properties in the PDMS matrix. Transmission electron microscope (TEM) showed a good dispersion in the systems having the silica and POSS fillers with similar modifications. However, aliphatic and aromatic filler combinations showed more aggregated structures. Moreover, aliphatic POSS despite of good dispersion at higher loadings, act as lubricant, which is attributed to the disturbance in the PDMS‐ silica filler interaction and also the filler–filler interaction within fumed silica. There is a decrease in complex viscosity with the functionalization of fumed silica and with the aromatic/aliphatic POSS fillers. The thermal stability of aromatic functionalized fillers improves owing to the thermally stable phenyl groups. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013     

From process experts to a real-time knowledge-based system

This paper describes the development and implementation of a real-time knowledge-based system (RTKBS) carried out in collaboration with Eli Lilly in the UK. The RTKBS was developed in order to provide consistent advice to the operators of a large-scale antibiotic production plant in real time. The ultimate objective was to reduce variability and improve the process yield. A wealth of process information exists in the experience of the process operators, engineers and scientists, and it was capitalized upon in this application. However, this information tends primarily to be qualitative in nature and its elicitation traditionally represents a bottleneck in developing an RTKBS. The paper demonstrates that this type of process knowledge can be effectively and rapidly captured and then coded within an RTKBS. The project was undertaken in two stages. During the knowledge elicitation stage the specific application area was identified in consultation with the industrial partner and qualitative knowledge in the selected area was extracted from experts/operators using KAT™ (a structured technique for knowledge elicitation). Subsequently this knowledge was converted into a rule base and implemented within G2, which then acted as an advisory/decision support system.     

Performance enhancement of BPSK-SIM- and DPSK-SIM-based FSO downlink over atmospheric turbulence using aperture averaging and receiver diversity

In this paper, we evaluate the bit error rate (BER) performance of a free-space optical satellite downlink by considering the atmospheric turbulence effects using binary shift keying subcarrier intensity modulation and differential phase shift keying subcarrier intensity modulation (DPSK-SIM). The performance of the link is enhanced using aperture averaging and receiver diversity. The closed form mathematical expressions of BER for BPSK-SIM and DPSK-SIM schemes are derived and analyzed. It is observed that on varying the turbulence level, the performance of the link degrades when the turbulence level increases. The improved BER of 10^?12 and 10^?10 at signal-to-noise ratio of 30 dB of the link for both BPSK-SIM and DPSK-SIM is obtained by using aperture averaging (aperture diameter, D?=?10 cm) and receiver diversity with optimal combining.