Nevin Manimala

J Phys Chem B. 2022 Aug 1. doi: 10.1021/acs.jpcb.2c03686. Online ahead of print.

ABSTRACT

Torsion and Lennard-Jones parameters of the optimized potentials for liquid simulations (OPLS) all-atom force field have been refined for describing thermodynamics and dynamics of a wide range of liquid alkanes. Monte Carlo statistical mechanics (MC) and molecular dynamics (MD) simulations were carried out. For thermodynamics properties, MC simulations with truncated electrostatic interactions performed very closely to MD simulations with a Verlet neighbor list and the particle mesh Ewald algorithm. The average errors in comparison with experimental data for computed properties were improved with the modified force field (OPLS/2020), especially for long-chain alkanes. For liquid densities, heats of vaporization, and free energies of hydration, the average errors are 0.01 g/cm³, 0.2 kcal/mol, and ca. 0.5 kcal/mol, respectively; significant gains were made for relative heats of vaporization of isomeric series. Results for self-diffusion coefficients also reproduce experimental data well for linear alkane liquids up to hexadecane. The new force field is suitable for use in improved modeling of myriad systems of importance in chemistry, biology, and materials science.

PMID:35914179 | DOI:10.1021/acs.jpcb.2c03686

J Phys Chem Lett. 2022 Aug 1:7261-7268. doi: 10.1021/acs.jpclett.2c02066. Online ahead of print.

ABSTRACT

The frictional properties of a uniaxial tensile strained graphene interface are studied using molecular dynamics simulations. A misfit interval statistical method (MISM) is applied to characterize the atomistic misfits at the interface and strain soliton pattern. During sliding along both armchair and zigzag directions, the lateral force depends on the ratio of graphene flake length (L) to strain soliton spacing (L_s) and becomes nearly zero when L is an integer multiple of 3L_s. Furthermore, the strain solitons propagate along the armchair sliding direction dynamically, while fission and fusion are repeatedly evidenced along the zigzag sliding direction. The underlying superlubric mechanism is revealed by a single-atom quasi-static model. The cancellation of lateral force for the contacting atoms exhibits a dynamic balance when sliding along the armchair direction but a quasi-static balance along the zigzag direction. A diagram of flake length with respect to tensile strain (L-ε) is proposed to predict the critical condition for the transition from nonsuperlubricity to superlubricity. Our results provide insights on the design of superlubric devices.

PMID:35914178 | DOI:10.1021/acs.jpclett.2c02066

Neurocase. 2022 Aug 1:1-8. doi: 10.1080/13554794.2022.2106876. Online ahead of print.

ABSTRACT

The purpose of this paper was to report on the progress of a behavioral approach to enable patients with acquired brain injury (age 57, male, stroke and age 36, old, female, TBI) using a community activity support center to commute alone using public transportation. In this study, two ABI patients were intervened to enable them to use public transportation. The frequency of intervention was once a month or once a week. The two community-dwelling adults each had post-ABI attention and memory deficits and anxiety. A-B-A single-case experimental design was employed for this study. The transportation route was stepped into multiple steps. Each step was scored in a unique way to determine the degree of assistance the participant received from others. This score was considered the main outcome. Tau-U analysis was used for statistical analysis. Statistically significant improvements in public transportation use were shown between baseline and intervention. There were no significant differences between the intervention and follow-up periods. The results suggest that behavioral interventions are beneficial in reacquiring the ability to use public transportation and that the intervention effects are sustained.

PMID:35914121 | DOI:10.1080/13554794.2022.2106876

J Addict Med. 2022 Aug 1. doi: 10.1097/ADM.0000000000001026. Online ahead of print.

ABSTRACT

OBJECTIVE: This study aimed to estimate the proportion of total hospital discharges that involved a primary or secondary substance-related diagnosis code (SubDx) on inpatient medicine, psychiatry, and surgery services as part of a needs assessment for inpatient addiction consultation at our large, academic-affiliated Veterans Affairs (VA) hospital.

METHODS: We first calculated the percentage of total and service-specific discharges with a primary or secondary substance-related International Classification of Disease, Tenth Revision, code on all inpatient services (medicine, psychiatry, and surgery) in Fiscal Year 2017, 2018, and 2019, using facility-level data. Second, we calculated the proportion of total discharges that involved alcohol- and opioid-related diagnoses.

RESULTS: Over the 3 years studied, 29% of total discharges had a SubDx (4469 of 15,575). The proportion of total discharges that involved a SubDx was 23% (1246 of 5449) in 2017, 31% (1664 of 5332) in 2018, and 33% in 2019 (1559 of 4794), a statistically significant increase (P < 0.001). As a percentage of service-specific discharges, 65% of discharges from psychiatry (1446 of 2217) had a SubDx, compared with 25% from medicine (2469 of 9713), and 15% from surgery (554 of 3645). Medicine services had the most discharges with SubDx, with a year-over-year increase in the number of discharges with SubDx. The percentage of total discharges that involved alcohol- and opioid-related diagnoses was 14% and 4%, respectively.

CONCLUSIONS: Substance-related diagnoses are prevalent at our hospital and are increasing over time. The largest number of discharges with SubDx was found on medicine services. Alcohol-related diagnoses were nearly 4 times more prevalent than opioid-related diagnoses. We found focused need around alcohol use and alcohol withdrawal.

PMID:35914119 | DOI:10.1097/ADM.0000000000001026

J Gerontol Nurs. 2022 Aug;48(8):43-51. doi: 10.3928/00989134-20220630-03. Epub 2022 Aug 1.

ABSTRACT

The current study aimed to screen for delirium in hospitalized older adults and assess the validity of the Turkish version of the 4A’s Test (4AT-TR) as a feasible tool to integrate in routine patient care. The point prevalence of delirium according to clinical evaluation in routine practice was detected among all patients aged ≥60 years in 12 pilot wards. Delirium screening was then conducted by two arms: (a) nurses using the 4AT-TR and (b) geriatricians according to Diagnostic and Statistical Manual of Mental Disorders, 5th edition (DSM-5) criteria. Prevalence of delirium according to clinical impression was 3.3% (n = 4), whereas prevalence was 12.4% (n = 17) according to DSM-5 criteria and 13.8% (n = 17) according to the 4AT-TR. The 4AT-TR performed by nurses had a sensitivity of 66.6% and specificity of 93.5%. Area under the receiver operating characteristic curve for delirium diagnosis was 0.819 (p < 0.001). Most delirium cases remain undetected unless a routine and formal delirium assessment is integrated in hospital care of high-risk patients. The 4AT-TR performed by nurses seems to be a valid tool for determining delirium in hospitalized older adults. [Journal of Gerontological Nursing, 48(8), 43-51.].

PMID:35914081 | DOI:10.3928/00989134-20220630-03

Cyberpsychol Behav Soc Netw. 2022 Aug 1. doi: 10.1089/cyber.2022.0162. Online ahead of print.

ABSTRACT

To explore the relationship between binocular imbalance (BI) and the abnormal development of binocular refraction. BI data were collected by enrolling the first 1,000 adolescents and children aged 6-18 years in Shenzhen Eye Hospital from April 2020 to January 2021. In this cross-sectional study, the imbalance value (IV) did not show a statistical correlation with the spherical equivalent (SE) (oculus dexter [OD]: r = 0.022, p = 0.586; oculus sinister [OS]: r = -0.021, p = 0.606), and had little correlation with the uncorrected visual acuity (VA) (OD: r = -0.084, p = 0.039; OS: r = -0.034, p = 0.408). The proportion of binocular contrast imbalance (BCI) (the absolute value) maintained the highest level (from 54.42 to 79.17 percent) with the increase of bilateral SE difference in the four subcategories (binocular balance, monocular suppression, binocular rivalry, and BCI). From -100 to +100 of IV, the SE of the left eye tends to increase negatively when compared with the right eye (from -95 < IV ≦ -80, SE difference = -0.83 ± 1.58, to -20 < IV ≦ -10, SE difference = -0.14 ± 0.61; from 10 ≦ IV <20, SE difference = -0.05 ± 0.80, to 80 ≦ IV <95, SE difference = 1.48 ± 2.77). BI widely exists within the general pediatric population. The BI did not show significant correlation with the unilateral eye refractive state and the VA. However, the BI may be accompanied by imbalanced development of the eye refractive system. Furthermore, the SE of the dominant eye (from the prospective of BI) tends to be more negative than that of the opposite eye as the value increases. Clinical Trial Registration number: ChiCTR2100045457.

PMID:35914075 | DOI:10.1089/cyber.2022.0162

High Alt Med Biol. 2022 Aug 1. doi: 10.1089/ham.2022.0036. Online ahead of print.

ABSTRACT

Rizzi, Alessandro, Alice Plutino, Diego Vecchi, Anton Giulio Guadagno, and Marco Lucertini. Dynamic range of luminance perception in acute hypobaric hypoxia. High Alt Med Biol. 00:000-000, 2022.-The effects of acute hypobaric hypoxia, as potentially experienced in high altitude flight, on the detection of low contrast targets within a high dynamic range (DR) of luminance were investigated. The tests were performed after 10 minutes of adaptation to an ambient luminance level of 0.2 lx. Twenty-four individuals were exposed to hypobaric hypoxia at an altitude of 18,000 ft (5,490 m) inside a hypobaric chamber and were asked to identify the darkest one perceived from a grid of progressively less luminous patches. The results were compared with those obtained by the same subjects at sea level. The results indicate a global reduction of the DR perception during hypoxia, with a mean decrease of 0.023 cd/m² (standard deviation ±0.064), which resulted statistically significant (p < 0.05). No significant correlations with oxygen saturation levels were observed. These findings might have practical applications in the design of cockpit’s instruments, especially those dedicated to night-time flight missions at high altitudes.

PMID:35914060 | DOI:10.1089/ham.2022.0036

J Speech Lang Hear Res. 2022 Aug 1:1-11. doi: 10.1044/2022_JSLHR-21-00658. Online ahead of print.

ABSTRACT

PURPOSE: This study aimed to determine whether a simplified, and potentially more stable, acoustic-aerodynamic voice outcome ratio (ratio of sound pressure level [SPL] to subglottal pressure) is comparable to a traditional vocal efficiency measure (ratio of acoustic power to the product of average subglottal pressure and average phonatory airflow) in terms of the ability to detect change in vocal function following surgical removal of bilateral phonotraumatic lesions.

METHOD: Pre- and postoperative acoustic and aerodynamic measures were analyzed retrospectively from 75 female patients who underwent surgical removal of bilateral phonotraumatic lesions. A 2 × 2 repeated-measures analysis of variance was conducted for each of three acoustic-aerodynamic voice outcome ratios-traditional vocal efficiency, an SPL-based ratio with both airflow and subglottal pressure, and a simplified SPL-based ratio with subglottal pressure only-to investigate the main effects of treatment stage (pre- and postsurgery), loudness condition (comfortable and loud), and their interaction. Post hoc paired samples t tests were conducted for statistically significant interactions. The within-subject variability of the measures was assessed using the coefficient of variation.

RESULTS: Although exhibiting an expected main effect of loudness (higher values in the loud condition), the traditional vocal efficiency ratio did not exhibit a main effect of treatment. For both SPL-based ratios, there were significant main effects of treatment stage (higher values postoperatively) and loudness condition (lower values in the loud condition). Within-subject, postoperative changes in the two SPL-based ratios moderately correlated with one another. The simplified ratio of SPL to subglottal pressure (without airflow) exhibited the least within-subject variability relative to the other two acoustic-aerodynamic ratios.

CONCLUSIONS: These findings indicate that SPL-based acoustic-aerodynamic voice outcome ratios increase significantly following the surgical removal of phonotraumatic vocal fold lesions. The simplified ratio of SPL to subglottal pressure exhibits the least variability and can be easily obtained without requiring the measurement of airflow.

PMID:35914023 | DOI:10.1044/2022_JSLHR-21-00658

Lang Speech Hear Serv Sch. 2022 Aug 1:1-14. doi: 10.1044/2022_LSHSS-21-00178. Online ahead of print.

ABSTRACT

PURPOSE: Children who are Deaf and Hard of Hearing (DHH), their parents, Teachers of the Deaf, and other community stakeholders were involved in co-designing a web-based resource to support students’ social-emotional well-being. The resource was designed to provide families and teachers with strategies to enhance the social and emotional well-being of Grade 4-6 students who are DHH. This study reports outcomes of a pilot study of the web-based resource intervention.

METHOD: A pre-post pilot study was conducted to quantitatively examine reported anxiety, well-being, social relationships, school experience, student-teacher relationship, and parent and teacher self-efficacy. A total of 37 students, their parents (n = 37), and their classroom teachers (n = 40) participated in the intervention program and were provided access to the resource.

RESULTS: In total, 19 students, 22 parents, and 17 teachers completed both pre- and postsurvey measures. Paired t tests revealed that there was a statistically significant increase in parents’ self-efficacy scores from pre- to posttest. Multivariate analysis of covariance revealed a significant association between parent use of the website and student-reported improved peer support and reduced school loneliness. No other statistically significant differences were found.

CONCLUSIONS: The use of a web-based resource codeveloped with students who are DHH, their parents, and teachers could potentially be beneficial for the well-being of students who are DHH as well as parents’ self-efficacy. Further research is needed to confirm the benefits.

PMID:35914020 | DOI:10.1044/2022_LSHSS-21-00178

PLoS Biol. 2022 Aug 1;20(8):e3001735. doi: 10.1371/journal.pbio.3001735. Online ahead of print.

ABSTRACT

Whole-brain neural communication is typically estimated from statistical associations among electromagnetic or haemodynamic time-series. The relationship between functional network architectures recovered from these 2 types of neural activity remains unknown. Here, we map electromagnetic networks (measured using magnetoencephalography (MEG)) to haemodynamic networks (measured using functional magnetic resonance imaging (fMRI)). We find that the relationship between the 2 modalities is regionally heterogeneous and systematically follows the cortical hierarchy, with close correspondence in unimodal cortex and poor correspondence in transmodal cortex. Comparison with the BigBrain histological atlas reveals that electromagnetic-haemodynamic coupling is driven by laminar differentiation and neuron density, suggesting that the mapping between the 2 modalities can be explained by cytoarchitectural variation. Importantly, haemodynamic connectivity cannot be explained by electromagnetic activity in a single frequency band, but rather arises from the mixing of multiple neurophysiological rhythms. Correspondence between the two is largely driven by MEG functional connectivity at the beta (15 to 29 Hz) frequency band. Collectively, these findings demonstrate highly organized but only partly overlapping patterns of connectivity in MEG and fMRI functional networks, opening fundamentally new avenues for studying the relationship between cortical microarchitecture and multimodal connectivity patterns.

PMID:35914002 | DOI:10.1371/journal.pbio.3001735