Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts.

The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties.

Liquid-Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl) Enabled by Machine Learning Interatomic Potentials.

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl molten salt across varied thermodynamic conditions ( = 473-613 K and = 2.

Ternary nanostructure of CdS-rGO-Ag for enhanced photoelectrochemical application.

In the present study, we have synthesized the ternary nanostructure of CdS-rGO-Ag by using the solvothermal method for the enhanced photocatalytic as well as electrocatalytic activity of the material. The optical properties of the prepared samples were characterized by using UV-visible spectroscopy and photoluminescence (PL) spectroscopy. A decline in the energy gap of CdS-rGO-Ag nanostructure to 1.

Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile.

Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular units is indispensable for advancing the design principles of final products at reduced processability costs. While molecular dynamics (AIMD) simulations can provide the necessary accuracy for treating key interactions in polar polymers, such as dipole-dipole interactions and hydrogen bonding, and analyzing their influence on the molecular orientation, their implementation is limited to small molecules only.

Chemistry Informed Machine Learning-Based Heat Capacity Prediction of Solid Mixed Oxides.

Knowing heat capacity is crucial for modeling temperature changes with the absorption and release of heat and for calculating the thermal energy storage capacity of oxide mixtures with energy applications. The current prediction methods (ab initio simulations, computational thermodynamics, and the Neumann-Kopp rule) are computationally expensive, not fully generalizable, or inaccurate. Machine learning has the potential of being fast, accurate, and generalizable, but it has been scarcely used to predict mixture properties, particularly for mixed oxides.

Tracing mechanistic pathways and reaction kinetics toward equilibrium in reactive molten salts.

In the dynamic environment of multi-component reactive molten salts, speciation unfolds as a complex process, involving multiple competing reaction pathways that are likely to face free energy barriers before reaching the reaction equilibria. Herein, we unravel intricate speciation in the AlCl-KCl melt compositions with rate theory and molecular dynamics simulations. We find that the compositions with 100 and 50 mol% AlCl exclusively comprise neutral AlCl dimers and charged AlCl monomers, respectively.

Sex-Specific Vulnerability to Externalizing Problems: Sensitivity to Early Stress and Nucleus Accumbens Activation Over Adolescence.

Background: Exposure and sensitivity to early-life stress (ELS) are related to increased risk for psychopathology in adolescence. While cross-sectional studies have reported blunted nucleus accumbens (NAcc) activation in the context of these associations, researchers have not yet assessed the effects of ELS on developmental trajectories of activation. We examined whether trajectories are affected by stress and the moderating role of biological sex in predicting vulnerability to symptoms of psychopathology.

Exploring sex differences in trajectories of pubertal development and mental health following early adversity.

Despite evidence that early life adversity (ELA) affects mental health in adolescence, we know little about sex differences in how distinct dimensions of adversity affect development and their corresponding effects on mental health. In this three-wave longitudinal study, 209 participants (118 females; ages 9-13 years at baseline) provided objective (salivary hormones, BMI, age of menarche) and subjective (perceived gonadal and adrenal status) measures of puberty and physical development, and reported on levels of internalizing and externalizing symptoms at all timepoints. Participants also reported lifetime exposure to three distinct types of ELA: deprivation, threat, and unpredictability.

Enhanced microwave absorption properties of conducting polymer@graphene composite to counteract electromagnetic radiation pollution: green EMI shielding.

Conducting polymers have been thoroughly investigated and found to have extensive applications in the fields of microwave absorption and electromagnetic (EM) shielding owing to their distinctive characteristics and adaptability. In the present work, conducting polymer (PEDOT and polyaniline) and graphene composites were prepared an chemical polymerization technique. Further, these composite materials were characterized to determine their potential to address the issue of EM radiation pollution in the microwave frequency (12.

Expedited awake tracheal intubation using ropivacaine topicalisation for the evacuation of a postoperative neck haematoma in the presence of lignocaine allergy.

Progressive airway compromise from a neck haematoma is a feared complication of head and neck surgery that can rapidly lead to death if not urgently intervened upon. We report a case of a patient developing a progressively expanding neck haematoma on the first postoperative night after parotidectomy and neck dissection for malignancy. Although he did not have respiratory compromise or stridor, ultrasound examination of his airway revealed marked tracheal deviation, and flexible nasoendoscopy showed significant supraglottic swelling.

Health-related quality of life after a diagnosis of bladder cancer: a longitudinal survey over the first year.

Objectives: To describe the health-related quality of life (HRQoL) of patients in a prospective 12-month observational cohort study of new bladder cancer diagnoses and compare with national cancer and general population surveys.

Patients And Methods: A prospective UK study in patients with new bladder cancer diagnoses at 13 NHS Trusts. The HRQoL data were collected at 3, 6, 9 and 12 months.

Lifestyle Measures for Glaucoma Patients: An Objective Social Media Content Analysis.

Aim: In this study, we analyze the content quality and characteristics of the most viewed search results on various internet platforms related to lifestyle measures for patients with glaucoma.

Materials And Methods: In this internet-based cross-sectional study, we used search keywords "glaucoma," "lifestyle," "glaucoma," and "exercise" on the most popular internet platforms-Google, Facebook, YouTube, and Reddit. The top 30 Google searches about each of the keyword combinations were identified.

A Comparison between the Use of Patient-worn Virtual Reality in Wound Care and Hand Surgery: How Does Virtual Reality Work?

Unlabelled: As virtual reality (VR) technology becomes smaller and more affordable, it is gaining in popularity as a tool to address the patient experience of pain and anxiety during invasive procedures. In this study, we explore the effect of VR on the patient experience in two clinical environments of different anxiety levels to propose a possible mechanism of VR on pain and anxiety reduction.

Method: Twenty-five wound care patients were randomly assigned to either a VR group or non-virtual reality (NVR) group, singly blinded.

Clinicoradiological Risk Factors Associated with Inability to Achieve Minimum Clinically Important Difference in Operated Cases of Cervical Spondylotic Myelopathy.

Study Design: This is a retrospective cohort study.

Purpose: This study aimed to identify the clinicoradiological risk factors associated with the inability to achieve minimum clinically important difference (MCID) on the modified Japanese Orthopaedic Association (mJOA) Scale in operated cases of cervical spondylotic myelopathy (CSM).

Overview Of Literature: Only a few studies have evaluated the outcomes of surgery performed for CSM using MCID on the mJOA scale.

Influence of Preoperative Sagittal Alignment on Functional Recovery in Operated Cases of Cervical Spondylotic Myelopathy.

 We examine the influence of preoperative cervical sagittal curvature (lordotic or nonlordotic) on the functional recovery of surgically managed cases of cervical spondylotic myelopathy (CSM). The impact of sagittal alignment on the functional improvement of operated CSM cases has not been thoroughly investigated.  We did retrospective analysis of consecutively operated cases of CSM from March 2019 to April 2021.

Reliability of Ahmed glaucoma valve surgical videos for educational purposes.

Purpose: The use of video-based social media platforms is increasing among trainee residents, fellows, and practicing ophthalmologists. In this study, we objectively evaluate the quality of Ahmed glaucoma valve (AGV) implantation videos on open access, video-based internet platforms.

Design: Internet-based cross-sectional study.

The default mode network is associated with changes in internalizing and externalizing problems differently in adolescent boys and girls.

Internalizing and externalizing problems that emerge during adolescence differentially increase boys' and girls' risk for developing psychiatric disorders. It is not clear, however, whether there are sex differences in the intrinsic functional architecture of the brain that underlie changes in the severity of internalizing and externalizing problems in adolescents. Using resting-state fMRI data and self-reports of behavioral problems obtained from 128 adolescents (73 females; 9-14 years old) at two timepoints, we conducted multivoxel pattern analysis to identify resting-state functional connectivity markers at baseline that predict changes in the severity of internalizing and externalizing problems in boys and girls 2 years later.

Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF-NaF-ZrF Molten Salt.

LiF-NaF-ZrF multicomponent molten salts are promising candidate coolants for advanced clean energy systems owing to their desirable thermophysical and transport properties. However, the complex structures enabling these properties, and their dependence on composition, is scarcely quantified due to limitations in simulating and interpreting experimental spectra of highly disordered, intermediate-ranged structures. Specifically, size-limited ab initio simulations and accuracy-limited classical models used in the past are unable to capture a wide range of fluctuating motifs found in the extended heterogeneous structures of liquid salt.

COVID-19 Pandemic and firm-level dynamics in the USA, UK, Europe, and Japan.

This paper examines the impact of the coronavirus pandemic during its first and second waves for the USA, UK, Europe, and Japan. We explore the firm-level dynamics and exhibit the impact of coronavirus events on large and small firms and firms' idiosyncratic risk. We find that the intensity of the impact of the coronavirus pandemic events is not uniform for firms.

Per-operative COVID-19 modifications for oculoplastic service: patients perspective and regional review of practice of a protective draping technique.

Purpose: COVID-19 has posed problems for oculoplastic surgeons. One issue we felt needed to be addressed was the way patients are draped for surgery. Traditionally patients are draped with their full face exposed, and as a result, aerosols generated from both the patient and surgical team put the other party at risk.

Green approach for the recovery of secondary metabolites from the roots of (D. Don) DC using microwave radiations: Process optimization and anti-alzheimer evaluation.

(D. Don) DC is a highly valued medicinal herb that has been used in traditional medicinal systems for its remedial effects. Owing to the over-exploitation and unethical trade of , the accelerating global demand of herbal products from this plant cannot be satisfied by the conventional extraction approach.

Negative caregiving and stress reactivity moderate the relation between early life stress and externalizing in adolescence.

Exposure to early life stress (ELS) is common and has been implicated in the development of psychopathology; importantly, however, many individuals who experience ELS do not develop emotional or behavioral difficulties. Prior research implicates stress exposure, negative caregiving behaviors, and patterns of physiological reactivity in predicting psychological well-being; however, the precise factors that contribute to resilience versus vulnerability to the adverse effects of stress exposures are not well understood. In a longitudinal study of adolescents (N = 120) assessed at three timepoints approximately every 2 years beginning at the ages of 913 years, we examined the roles of autonomic reactivity to social stress (assessed through skin conductance during the Trier Social Stress Task) and negative caregiving behaviors as moderators of the association between exposure to ELS and internalizing and externalizing symptoms.

Routine urethroscopic surveillance is of limited value after radical cystectomy: a single centre retrospective cohort analysis.

Purpose: The incidence of urethral recurrence (UR) following radical cystectomy (RC) for transitional cell carcinoma (TCC) of the bladder varies between 1.5 and 6%. There is debate over the timing of urethrectomy for patients undergoing RC.

Early life stress, systemic inflammation, and neural correlates of implicit emotion regulation in adolescents.

Exposure to early life stress (ELS) increases the risk for developing psychopathology; however, the mechanisms underlying this association are not clear. In this study we examined systemic inflammation as a pathway that may link exposure to stress to altered neural correlates of implicit emotion regulation in adolescents with varying levels of exposure to ELS (n = 83; 52 females, 31 males; 15.63 ± 1.