Atomistic simulations of thermodynamic properties of liquid gallium from first principles

In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids and liquids. For a long time, simulating complex and disordered liquids has been a challenge compared to ordered crystalline structures. The primary reasons for this challenge are the lack of precise force field functions and the neglect of nuclear quantum effects. To overcome these two limits in simulation of liquids, we use a deep potential (DP) with quantum thermal bath (QTB) approach. DP is a machine learning model are sampled from density functional theory and able to do large-scale atomic simulations with its precision. QTB is a method which incorporates nuclear quantum effects by quantum fluctuation dissipation. The application of this first principles approach enable us to successfully describe the phase transition processes in solid and liquid Gallium (Ga) as well as the associated dynamic phenomena. More importantly, we obtain the thermodynamic properties of liquid Ga, such as internal energy, specific heat, enthalpy change, entropy and Gibbs free energy, and these results align remarkably well with experiments. Our research has opened up a new paradigm for the study of dynamics and thermodynamics in liquids, amorphous materials, and other disordered systems, providing valuable insights and references for future investigations.Comment: 7 pages, 11 figures for maintext; 6pages, 8 figures for supplementary material

Enhancement in Interfacial Adhesion of Ti/Polyetheretherketone by Electrophoretic Deposition of Graphene Oxide

This is the peer reviewed version of the following article: Pan, L., Lv, Y., Nipon, R., Wang, Y., Duan, L., Hu, J., ... & Shi, Y. (2019). Enhancement in Interfacial Adhesion of Ti/Polyetheretherketone by Electrophoretic Deposition of Graphene Oxide. Polymer Composites, 40(S2), E1243-E1251, which has been published in final form at https://doi.org/10.1002/pc.24955. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.This article discusses about the significance of graphene oxide (GO) deposition on the surface of a titanium plate by electrophoretic deposition (EPD) method to improve the adhesive strength of Ti/polyetheretherketone (PEEK) interfacial adhesive. Firstly, the anodic EPD method was applied to a water dispersion solution of GO, and then the morphology and the properties of titanium plate surface were characterized by scanning electron microscopy and contact angle measurements before and after GO deposition. Furthermore, the changes in the properties of GO after heating at 390°C were characterized by Raman and Fourier transform infrared spectroscopies. According to the results of single lap tensile shear test, the adhesion strength of Ti/PEEK interface after the anodization and deposition of GO was 34.94 MPa, an increase of 29.2% compared with 27.04 MPa of sample with only anodization. Also, the adhesion strengths were 58.1 and 76.5% higher compared with the samples of only GO deposited (22.1 MPa) and pure titanium (19.8 MPa), respectively

The prognostic value of CZT SPECT myocardial blood flow (MBF) quantification in patients with ischemia and no obstructive coronary artery disease (INOCA): a pilot study.

BACKGROUND Despite the demonstrated adverse outcome, it is difficult to early identify the risks for patients with ischemia and no obstructive coronary artery disease (INOCA). We aimed to explore the prognostic potential of CZT SPECT in INOCA patients. METHODS The study population consisted of a retrospective cohort of 118 INOCA patients, all of whom underwent CZT SPECT imaging and invasive coronary angiography (ICA). Dynamic data were reconstructed, and MBF was quantified using net retention model. Major adverse cardiovascular events (MACEs) were defined as cardiovascular death, nonfatal myocardial infarction, nonfatal stroke, heart failure, late coronary revascularization, or hospitalization for unstable angina. RESULTS During a median follow-up of 15 months (interquartile range (IQR) 11-20), 19 (16.1%) MACEs occurred; both stress myocardial blood flow (sMBF) ([Formula: see text]) and coronary flow reserve (CFR) ([Formula: see text]) were significantly lower in the MACE group. Optimal thresholds of sMBF<3.16 and CFR<2.52 were extracted from the ROC curves, and both impaired sMBF (HR: 15.08; 95% CI 2.95-77.07; [Formula: see text]) and CFR (HR: 6.51; 95% CI 1.43-29.65; [Formula: see text]) were identified as prognostic factors for MACEs. Only sMBF<3.16 (HR: 11.20; 95% CI 2.04-61.41; [Formula: see text]) remained a robust predictor when sMBF and CFR were integrated considered. Compared with CFR, sMBF provides better prognostic model discrimination and reclassification ability (C-index improvement = 0.06, [Formula: see text]; net reclassification improvement (NRI) = 0.19; integrated discrimination improvement (IDI) = 0.10). CONCLUSION The preliminary results demonstrated that quantitative analysis on CZT SPECT provides prognostic value for INOCA patients, which may allow the stratification for early prevention and intervention

A Left Ventricular Mechanical Dyssynchrony-Based Nomogram for Predicting Major Adverse Cardiac Events Risk in Patients With Ischemia and No Obstructive Coronary Artery Disease.

Background The risk stratification of patients with ischemia and no obstructive coronary artery disease (INOCA) remains suboptimal. This study aims to establish a left ventricular mechanical dyssynchrony (LVMD)-based nomogram to improve the present situation. Methods Patients with suspected coronary artery disease (CAD) were retrospectively enrolled and divided into three groups: normal (stenosis 4, summed difference score ≥2), and obstructive CAD (stenosis ≥50%). LVMD was defined by ROC analysis. INOCA group were followed up for the occurrence of major adverse cardiac events (MACEs: cardiovascular death, non-fatal myocardial infarction, revascularization, stroke, heart failure, and hospitalization for unstable angina). Nomogram was established using multivariate Cox regression analysis. Results Among 334 patients (118 [35.3%] INOCA), LVMD parameters were significantly higher in INOCA group versus normal group but they did not differ between obstructive CAD groups. In INOCA group, 27 (22.9%) MACEs occurred during a 26-month median follow-up. Proportion of LVMD was significantly higher with MACEs under both stress (63.0% vs. 22.0%, P < 0.001) and rest (51.9% vs. 20.9%, P = 0.002). Kaplan-Meier analysis revealed significantly higher rate of MACEs (stress log-rank: P = 0.002; rest log-rank: P < 0.001) in LVMD patients. Multivariate Cox regression analysis showed that stress LVMD (HR: 3.82; 95% CI: 1.30-11.20; P = 0.015) was an independent predictor of MACEs. The internal bootstrap resampling approach indicates that the C-index of nomogram was 0.80 (95% CI: 0.71-0.89) and the AUC values for 1 and 3 years of risk prediction were 0.68 (95% CI: 0.46-0.89) and 0.84 (95% CI: 0.72-0.95), respectively. Conclusion LVMD-based nomogram might provide incremental prognostic value and improve the risk stratification in INOCA patients

FT4/FT3 ratio: A novel biomarker predicts coronary microvascular dysfunction (CMD) in euthyroid INOCA patients.

Background Ischemia and no obstructive coronary artery disease (INOCA) patients who presented coronary microvascular dysfunction (CMD) demonstrate a poor prognosis, yet the risk factors for CMD remain unclear. Subtle changes in thyroid hormone levels within the normal range, especially the free thyroxine (FT4)/free triiodothyronine (FT3) ratio, have been shown to regulate the cardiovascular system. This prospective study investigated the correlation between FT4/FT3 ratio and CMD in euthyroid patients with INOCA. Methods This prospective study (www.chictr.org.cn/, ChiCTR2000037112) recruited patients with myocardial ischemia symptoms who underwent both coronary angiography (CAG) and myocardial perfusion imaging (MPI) with dynamic single-photon emission computed tomography (D-SPECT). INOCA was defined as coronary stenosis< 50% and CMD was defined as coronary flow reserve (CFR)<2.5. All patients were excluded from abnormal thyroid function and thyroid disease history. Results Among 71 INOCA patients (15 [21.1%] CMD), FT4 and FT4/FT3 ratio in CMD group were significantly higher and both showed significantly moderate correlation with CFR (r=-0.25, p=0.03; r=-0.34, p=0.003, respectively). The ROC curve revealed that FT4/FT3 ratio had the highest efficacy for predicting CMD with an optimized cutoff value>3.39 (AUC 0.78, p<0.001, sensitivity, 80.0%; specificity, 71.4%). Multivariate logistic regression showed that FT4/FT3 ratio was an independent predictor of CMD (OR 7.62, 95% CI 1.12-51.89, p=0.038, P for trend=0.006). Conclusion In euthyroid INOCA patients, increased FT4/FT3 ratio levels are associated with the occurrence of CMD, presenting a novel biomarker for improving the risk stratification

A potential brain functional biomarker distinguishing patients with Crohn’s disease with different disease stages: a resting-state fMRI study

BackgroundThe previous studies have demonstrated that patients with Crohn’s disease in remission (CD-R) have abnormal alterations in brain function. However, whether brain function changes in patients with Crohn’s disease in activity (CD-A) and the relationship with CD-R are still unclear. In this study, we aimed to investigate whether the different levels of disease activity may differentially affect the brain function and to find the brain functional biomarker distinguishing patients with different disease stages by measuring the amplitude of low frequency fluctuations (ALFF).Methods121 patients with CD and 91 healthy controls (HCs) were recruited. The clinical and psychological assessment of participants were collected. The criteria for the disease activity were the Crohn’s disease activity index (CDAI) scores. CD-R refers to CD patients in remission which the CDAI score is less than 150. Conversely, CD-A refers to CD patients in activity which the CDAI score is ≥150. The ALFF was compared among three groups by performing one-way analysis of variance, followed by a post hoc two-sample t-test. Differences among the groups were selected as seeds for functional connectivity analyses. We also investigated the correlation among clinical, psychological scores and ALFF. Binary logistic regression analysis was used to examine the unique contribution of the ALFF characteristics of the disease stages.ResultsThere were widespread differences of ALFF values among the 3 groups, which included left frontal pole (FP_L), right supramarginal gyrus (SG_R), left angular gyrus (AG_L), right cingulate gyrus (CG_R), right intracalcarine cortex (IC_R), right parahippocampal gyrus (PG_R), right lingual gyrus (LG_R), right precuneous cortex (PC_R), left occipital fusiform gyrus (OFG_L). Significant brain regions showing the functional connections (FC) increased in FP_L, SG_R, PC_R and OFG_L between CD-A and HCs. The erythrocyte sedimentation rate had a negative correlation with the ALFF values in PC_R in the patients with CD. The phobic anxiety values had a negative correlation with the ALFF values in OFG_L. The psychoticism values had a negative correlation with ALFF values in the IC_R. And the hostility values had a positive correlation with the ALFF values in CG_R. Significant brain regions showing the FC increased in FP_L, SG_R, CG_R, PG_R, LG_R and OFG_L between CD-R and HCs. In binary logistic regression models, the LG_R (beta = 5.138, p = 0.031), PC_R (beta = 1.876, p = 0.002) and OFG_L (beta = 3.937, p = 0.044) was disease stages predictors.ConclusionThe results indicated the significance of the altered brain activity in the different disease stages of CD. Therefore, these findings present a potential identify neuroimaging-based brain functional biomarker in CD. Additionally, the study provides a better understanding of the pathophysiology of CD

New non-destructive method for testing the strength of cement mortar material based on vibration frequency of steel bar: Theory and experiment

Timely and accurately obtaining the strength of pouring material, e.g., concrete, cement mortar, is of great significance for engineering construction. In this paper, a non-destructive, economical and accurate strength detection method that suites for on-site using is proposed for the steel bar cement mortar material. The method based on the relationship between the vibration frequency of the steel bar and the properties of the mortar material, which is obtained by solving the Euler-Bernoulli beam problem. Both Particle Flow Code (PFC) software simulation (calibrated) and Split Hopkinson pressure Bar experiment on test samples of cement mortar and steel bar were performed to verify the theoretically obtained relationship. Studies on samples of various aggregate ratio further confirmed such correspondence. Results show that the dynamic stiffness of the cement mortar material dominates the calculation of the vibration frequency of steel bar, while the combined effect of the density, length, elastic modulus, inertia moment of the steel bar can be safely ignored. A single-valued mapping relation exists in between the dynamic stiffness coefficient and the Uniaxial Compressive Strength (UCS) of the cement mortar sample, i.e., increased dynamic stiffness coefficient with increasing UCS. Both experimental and predicted results showed a linear relationship between the vibration frequency of the steel bar and the strength of the mortar material. Fitted linear relations were proposed with coefficients depending on sample size and aggregate ratio and might serve as a good indicator for the strength of the mortar material. Further studies on the effect of internal defects of the mortar materials as well as on samples of more size and aggregate ratio are required to make the proposed method a practical too

Genomic Analyses Reveal Mutational Signatures and Frequently Altered Genes in Esophageal Squamous Cell Carcinoma

Esophageal squamous cell carcinoma (ESCC) is one of the most common cancers worldwide and the fourth most lethal cancer in China. However, although genomic studies have identified some mutations associated with ESCC, we know little of the mutational processes responsible. To identify genome-wide mutational signatures, we performed either whole-genome sequencing (WGS) or whole-exome sequencing (WES) on 104 ESCC individuals and combined our data with those of 88 previously reported samples. An APOBEC-mediated mutational signature in 47% of 192 tumors suggests that APOBEC-catalyzed deamination provides a source of DNA damage in ESCC. Moreover, PIK3CA hotspot mutations (c.1624G>A [p.Glu542Lys] and c.1633G>A [p.Glu545Lys]) were enriched in APOBEC-signature tumors, and no smoking-associated signature was observed in ESCC. In the samples analyzed by WGS, we identified focal (<100 kb) amplifications of CBX4 and CBX8. In our combined cohort, we identified frequent inactivating mutations in AJUBA, ZNF750, and PTCH1 and the chromatin-remodeling genes CREBBP and BAP1, in addition to known mutations. Functional analyses suggest roles for several genes (CBX4, CBX8, AJUBA, and ZNF750) in ESCC. Notably, high activity of hedgehog signaling and the PI3K pathway in approximately 60% of 104 ESCC tumors indicates that therapies targeting these pathways might be particularly promising strategies for ESCC. Collectively, our data provide comprehensive insights into the mutational signatures of ESCC and identify markers for early diagnosis and potential therapeutic targets

A new species of Homoneura (Euhomoneura) from northern China (Diptera, Lauxaniidae)

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