Effects of particle size on the triboelectrification phenomenon in pharmaceutical excipients:Experiments and multi-scale modeling

Particle sizes play a major role to mediate charge transfer, both between identical and different material surfaces. The study probes into the probable mechanism that actuates opposite polarities between two different size fractions of the same material by analyzing the charge transfer patterns of two different sizes of microcrystalline cellulose(MCC). Quantum scale calculations confirmed alteration of charge transfer capacities due to variation of moisture content predicted by multiple surface and bulk analytical techniques. Discrete Element Method(DEM) based multi-scale computational models pertinent to predict charge transfer capacities were further implemented, and the results were in accordance to the experimental charge profiles.

Understanding the global dynamics of continuing unmet need for family planning and unintended pregnancy

1 Current status of unmet need for family planning Family planning is regarded as one of the major public health successes in the past 70 years.Worldwide,the contraceptive prevalence rate(CPR)for women of reproductive age rose from 28%in 1970 to 48%in 2019 and demand satisfied rose from 55 to 79%in the same time period(Haakenstad et al.,2022).Family planning offers both health and social benefits for women.It saves lives by pre-venting unintended,unwanted and unplanned pregnancies thereby reducing the need for abortions(that can often be unsafe and illegal)and also by reducing the probability of a woman’s death because of causes related to pregnancy and child-birth.

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)techniques.JARVIS is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment.

High-throughput density functional perturbation theory and machine learning predictions of infrared,piezoelectric,and dielectric responses

Many technological applications depend on the response of materials to electric fields,but available databases of such responses are limited.Here,we explore the infrared,piezoelectric,and dielectric properties of inorganic materials by combining highthroughput density functional perturbation theory and machine learning approaches.We computeΓ-point phonons,infrared intensities,Born-effective charges,piezoelectric,and dielectric tensors for 5015 non-metallic materials in the JARVIS-DFT database.We find 3230 and 1943 materials with at least one far and mid-infrared mode,respectively.

Insight into point defects and impurities in titanium from first principles

Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength,density,and corrosion resistance.Decades of mostly experimental research has led to a large body of knowledge of the processingmicrostructure-properties linkages.But much of the existing understanding of point defects that play a significant role in the mechanical properties of titanium is based on semi-empirical rules.In this work,we present the results of a detailed self-consistent first-principles study that was developed to determine formation energies of intrinsic point defects including vacancies,selfinterstitials,and extrinsic point defects,such as,interstitial and substitutional impurities/dopants.We find that most elements,regardless of size,prefer substitutional positions,but highly electronegative elements,such as C,N,O,F,S,and Cl,some of which are common impurities in Ti,occupy interstitial positions.