Quantitative Structure–Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future

The dawn of the 21st century has brought with it a surge of research related to computer-guided approaches to catalyst design. In the past two decades, chemoinformatics, the application of informatics to solve problems in chemistry, has increasingly influenced prediction of activity and mechanistic investigations of organic reactions. The advent of advanced statistical and machine learning methods, as well as dramatic increases in computational speed and memory, has contributed to this emerging field of study. This review summarizes strategies to employ quantitative structure−selectivity relationships (QSSR) in asymmetric catalytic reactions. The coverage is structured by initially introducing the basic features of these methods. Subsequent topics are discussed according to increasing complexity of molecular representations. As the most applied subfield of QSSR in enantioselective catalysis, the application of local parametrization approaches and linear free energy relationships (LFERs) along with multivariate modeling techniques is described first. This section is followed by a description of global parametrization methods, the first of which is continuous chirality measures (CCM) because it is a single parameter derived from the global structure of a molecule. Chirality codes, global, multivariate descriptors, are then introduced followed by molecular interaction fields (MIFs), a global descriptor class that typically has the highest dimensionality. To highlight the current reach of QSSR in enantioselective transformations, a comprehensive collection of examples is presented. When combined with traditional experimental approaches, chemoinformatics holds great promise to predict new catalyst structures, rationalize mechanistic behavior, and profoundly change the way chemists discover and optimize reactions

Flows in Pinned Arrays Simulating Brush Seals

Flows through idealized pin arrays were investigated using an unstructured grid finite difference model and the simplified Ergun model to predict leakage flows and pressure drops in brush seals. The models are in good agreement in the laminar region with departures in the laminar-turbulent transition region defined by the simplified Ergun model. No local disturbances in the velocity or pressure fields, symptomatic of turbulence were found in the numerical results. The simplified model failed to predict the pressure drop of a 32-pin anisotropic array. Transitional and anisotropic behavior require

Macro-AFM model

An Atomic Force Microscope (AFM) is an important tool in modern nanoscience, capable of producing surface maps at resolutions below 1 nanometer, which is impossible for other methods. Despite AFM\u27s often use, it is often difficult for students to understand their work because all measurement processes take place at micro- and nano-scale. The goal of this project is to create a macro scale model, which will serve as an educational tool to introduce the principles behind AFM to undergraduate and high school students. Currently, a fully automatic microprocessor-controlled surface scanning block has been built and successfully tested with a scan area of ca. one square foot. Continued work includes designing and building of a topography measurement block that will work on the same principle as a real AFM does at nano-level. We expect that macro AFM building an image using AFM techniques will empower instructors to show the concepts, and to spark interest of potential students in Bioengineering

NIR camera for early detection of diabetic ulcers

The purpose of this Creative Inquiry is to test whether near-infrared (NIR) imaging devices can detect areas of skin at risk for ulceration in diabetic patients. Venous blood accumulation, or high levels of deoxygenated blood within a tissue, can indicate poor blood circulation and increased risk of ulceration. Here we propose to detect venous blood in tissues using differences in optical spectra of oxygenated vs. deoxygenated blood in NIR region. We previously designed and built a prototype scanner with three integrated NIR light sources that is being tested at MUSC. Our current work is focused on testing of improved NIR illumination systems and improved NIR imaging device, and our second prototype that uses a more sensitive Raspberry Pi-controlled camera and advanced NIR light sources will provide significantly improved image quality. Upon success, the ultimate goal of this project is to manufacture a cheap, portable NIR camera for skin self-monitoring by diabetic patients

Prospective study on quality of newborn care

Background: Quality of services provided by health care provider, the closest health functionary to the community has impact on neonatal mortality. Aims: Study on quality of newborn care in rural areas.  Settings and Design: This is a prospective study in the field practice areas of J.N. Medical College and areas under primary health centre of public health care system in Wardha district.  Methods and Material: Modified quality check list on the basis of PHC MAP module guidelines for assessing the quality of service-module 6-user’s guide was prepared. Face to face interview with 205 (group-A/104 nos + group-B/101 nos) mother of newborn was method to collected information in three postnatal visits.  Statistical analysis: Quality (verbal response) of each service was quantified as acceptable, average and worst.  Quality of both the groups was compared by calculating P-value after utilizing Z-test.  Results: Over all acceptable quality of medical history was 30.03%, physical examination was 21.73%, preventive service was 91.17% and counseling was 24.83%. Significant difference between two groups were found on history taking for (cry, breathing and body movement of baby), recording weight and counseling regarding exclusive breast feeding for first 6 month of life. Worst quality in this study were observed in history for anything applying to eyes, umbilical cord stump and complication of baby for which appropriate management was taken. Except for weight recording and examination of head and fontanels all other variables under physical examination were not acceptable. Counseling regarding high risk condition of baby was only 13.66%. Conclusion: Existing newborn services except immunization is inadequate and needs to be strengthened especially physical examination and counseling services

Calibration Of The Johnson–Cook Model At High Temperatures For An Ultra-High Strength CrNiMoV Steel

This paper presents a study on the thermo-mechanical behavior of an ultra-high strength CrNiMoV steel at high temperatures and medium strain rates through hot tensile tests. The material was examined in two conditions: as-cast/heat-treated (AC/HT) and as-rolled (AR). Tensile tests were conducted at temperatures of 800,900,1000,1100, and 1200°C, and strain rates of 0.1,1, and 10s−1. Inclusion and porosity analysis was also performed on the tensile specimens. The results revealed that the flow stress decreased by approximately 70% on average from 800°C to 1200°C, while increasing by approximately 32% on average from 0.1s−1 to 10s−1 in strain rate. The elongation exhibited an increase from 16.5% at 800°C to 33% at 1200°C. However, the ductility transition was slower than expected, particularly for the AC/HT conditions. The AC/HT samples exhibited higher levels of inclusions and porosity compared to the AR samples, with porosity significantly affecting the elongation to failure and ultimate tensile strength (UTS) at a strain rate of 1s−1. Furthermore, calibrated Johnson–Cook parameters were reported and compared, demonstrating excellent agreement between predicted and experimental values with less than 20% variation. The calibrated Johnson–Cook model can be effectively employed for modeling purposes within the studied temperature range, and its application can even be extrapolated for higher strain rates

Operator theory and function theory in Drury-Arveson space and its quotients

The Drury-Arveson space $H^2_d$, also known as symmetric Fock space or the $d$-shift space, is a Hilbert function space that has a natural $d$-tuple of operators acting on it, which gives it the structure of a Hilbert module. This survey aims to introduce the Drury-Arveson space, to give a panoramic view of the main operator theoretic and function theoretic aspects of this space, and to describe the universal role that it plays in multivariable operator theory and in Pick interpolation theory.Comment: Final version (to appear in Handbook of Operator Theory); 42 page

Test, Reliability and Functional Safety Trends for Automotive System-on-Chip

This paper encompasses three contributions by industry professionals and university researchers. The contributions describe different trends in automotive products, including both manufacturing test and run-time reliability strategies. The subjects considered in this session deal with critical factors, from optimizing the final test before shipment to market to in-field reliability during operative life

Inventory of the chemicals and the exposure of the workers’ skin to these at two leather factories in Indonesia

PURPOSE: Tannery workers are exposed to hazardous chemicals. Tannery work is outsourced to newly industrialized countries (NICs) where attention into occupational health hazards is limited. In this study, we investigated the skin exposure to hazardous chemicals in tannery workers and determined the prevalence of occupational skin diseases (OSDs) at tanneries in a NIC. METHODS: A cross-sectional study on the observation of the working process and an inventory and risk assessment of the chemicals used. Classification of chemicals as potential sensitizers/irritants and a qualitative assessment of exposure to these chemicals. Workers were examined and interviewed using Nordic Occupational Skin Questionnaire-2002/LONG. RESULTS: The risk of OSDs at the investigated tanneries was mainly related to the exposure of the workers' skin to chemicals in hot and humid environmental conditions. In 472 workers, 12% reported a current OSD and 9% reported a history of OSD. In 10% of all cases, an OSD was confirmed by a dermatologist and 7.4% had an occupational contact dermatitis (OCD). We observed that personal protective equipment (PPE) used was mainly because of skin problems in the past and not as a primary protection against OSD. CONCLUSION: We observed a high frequency and prolonged exposure to many skin hazardous factors in tannery work although PPE was relatively easily available and which was generally used as a secondary preventative measure. The observed point-prevalence in this study was at the same level as that reported for other high-risk OSDs in Western countries and other tanneries in NICs. However, the observed point-prevalence in this study was lower than that reported in India and Korea. The results of our study and those of other studies at tanneries from other NICs were probably influenced by Healthy Worker Survivor Effect (HWSE)