Status of professional mental health help-seeking intention associated factors among medical students: a cross-sectional study in China.

Aim: Low professional help-seeking intention (PHSI) hinders effective treatment of mental illness. PHSI among Chinese students is still understudied and under-recognized. This study aimed to evaluate the status of PHSI and its associated risk factors among Chinese medical students. Methods: A cross-sectional survey was conducted in Hainan province, South China, between January 1, 2021, and May 31, 2021. A total of 2182 medical students were recruited and surveyed via an anonymous structured questionnaire. Logistic regression analyses were performed to identify the factors associated with PHSI. Results: Among the 2182 medical students (mean age 21.0 years (SD = 3.70), 61.5% females), those with and without PHSI were 72.0% and 28.0%, and 16.4% with moderate to severe depression. Male students, those with a high level of depression stigma, serious family dysfunction, and heavy dependence on mobile phones were significantly less likely to seek professional mental health help, with odds ratios (ORs) of 1.5, 2.0, 2.1, and 1.7, respectively. Conclusion: A significant proportion of Chinese medical students demonstrate low PHSI, influenced by factors such as gender, depression stigma, family dysfunction, and mobile phone dependence. Future interventions aimed at increasing medical students' PHSI should prioritize reducing depression stigma, mitigating reliance on mobile phone use, and enhancing family function to address these key barriers to seeking professional mental health support.

Cefotaxime Exposure-Caused Oxidative Stress, Intestinal Damage and Gut Microbial Disruption in Artemia sinica.

Cefotaxime (CTX) is an easily detectable antibiotic pollutant in the water environment, but little is known about its toxic effects on aquatic invertebrates, especially on the intestine. Here, we determined the oxidative stress conditions of A. sinica under CTX exposure with five concentrations (0, 0.001, 0.01, 0.1 and 1 mg/L) for 14 days. After that, we focused on changes in intestinal tissue morphology and gut microbiota in A. sinica caused by CTX exposure at 0.01 mg/L. We found malondialdehyde (MDA) was elevated in CTX treatment groups, suggesting the obvious antibiotic-induced oxidative stress. We also found CTX exposure at 0.01 mg/L decreased the villus height and muscularis thickness in gut tissue. The 16S rRNA gene analysis indicated that CTX exposure reshaped the gut microbiota diversity and community composition. Proteobacteria, Actinobacteriota and Bacteroidota were the most widely represented phyla in A. sinica gut. The exposure to CTX led to the absence of Verrucomicrobia in dominant phyla and an increase in Bacteroidota abundance. At the genus level, eleven genera with an abundance greater than 0.1% exhibited statistically significant differences among groups. Furthermore, changes in gut microbiota composition were accompanied by modifications in gut microbiota functions, with an up-regulation in amino acid and drug metabolism functions and a down-regulation in xenobiotic biodegradation and lipid metabolism-related functions under CTX exposure. Overall, our study enhances our understanding of the intestinal damage and microbiota disorder caused by the cefotaxime pollutant in aquatic invertebrates, which would provide guidance for healthy aquaculture.

A machine learning approach to predicting vascular calcification risk of type 2 diabetes: A retrospective study.

BACKGROUND: Recently, patients with type 2 diabetes mellitus (T2DM) have experienced a higher incidence and severer degree of vascular calcification (VC), which leads to an increase in the incidence and mortality of vascular complications in patients with T2DM. HYPOTHESIS: To construct and validate prediction models for the risk of VC in patients with T2DM. METHODS: Twenty-three baseline demographic and clinical characteristics were extracted from the electronic medical record system. Ten clinical features were screened with least absolute shrinkage and selection operator method and were used to develop prediction models based on eight machine learning (ML) algorithms (k-nearest neighbor [k-NN], light gradient boosting machine, logistic regression [LR], multilayer perception [(MLP], Naive Bayes [NB], random forest [RF], support vector machine [SVM], XGBoost [XGB]). Model performance was evaluated using the area under the receiver operating characteristic curve (AUC), accuracy, and precision. RESULTS: A total of 1407 and 352 patients were retrospectively collected in the training and test sets, respectively. Among the eight models, the AUC value in the NB model was higher than the other models (NB: 0.753, LGB: 0.719, LR: 0.749, MLP: 0.715, RF: 0.722, SVM: 0.689, XGB:0.707, p < .05 for all). The k-NN model achieved the highest sensitivity of 0.75 (95% confidence interval [CI]: 0.633-0.857), the MLP model achieved the highest accuracy of 0.81 (95% CI: 0.767-0.852) and specificity of 0.875 (95% CI: 0.836-0.912). CONCLUSIONS: This study developed a predictive model of VC based on ML and clinical features in type 2 diabetic patients. The NB model is a tool with potential to facilitate clinicians in identifying VC in high-risk patients.

Exploring clinical applications and long-term effectiveness of benzodiazepines: An integrated perspective on mechanisms, imaging, and personalized medicine.

Benzodiazepines have been long-established treatments for various conditions, including anxiety disorders and insomnia. Recent FDA warnings emphasize the risks of misuse and dependence associated with benzodiazepines. This article highlights their benefits and potential drawbacks from various perspectives. It achieves this by explaining how benzodiazepines work in terms of neuroendocrinology, immunomodulation, sleep, anxiety, cognition, and addiction, ultimately improving their clinical effectiveness. Benzodiazepines play a regulatory role in the HPA axis and impact various systems, including neuropeptide Y and cholecystokinin. Benzodiazepines can facilitate sleep-dependent memory consolidation by promoting spindle wave activity, but they can also lead to memory deficits in older individuals due to reduced slow-wave sleep. The cognitive effects of chronic benzodiazepines use remain uncertain; however, no adverse findings have been reported in clinical imaging studies. This article aims to comprehensively review the evidence on benzodiazepines therapy, emphasizing the need for more clinical studies, especially regarding long-term benzodiazepines use.

Molecular and functional characterization of a type-1 cystatin in amphioxus (Branchiostoma japonicum).

Cystatins comprise a vast superfamily of evolutionary conserved proteins, predominantly recognized for their roles as endogenous inhibitors by regulating the activity of cysteine proteases. Emerging lines of research evidence also provides insight into their alternative roles in a spectrum of biological and pathological processes, including neurodegenerative disorders, tumor progression, inflammatory diseases, and immune response. Nowadays, various type-1 cystatins (stefins) have been demonstrated among a variety of discovered vertebrate groups, while little is known about the related homologue in cephalochordate amphioxus, which are repositioned at the base of the chordate phylum. In the present study, a single type-1 cystatin homologue in Branchiostoma japonicum was first successfully cloned and designated as Bjcystatin-1. The deduced Bjcystatin-1 protein is structurally characterized by the presence of typical wedge-shaped cystatin features, including the 'QxVxG' and 'Px' motif, as well as the conserved N-terminal glycine residue. Phylogenomic analyses utilizing different cystatin counterparts affirmed the close evolutionary relationship of Bjcystatin-1 and type-1 cystatin homologue. Bjcystatin-1 was predominantly expressed in the gills and hind-gut in a tissue-specific pattern, and its expression was remarkably up-regulated in response to challenge with bacteria or their signature molecules LPS and LTA, suggesting the involvement in immune response. Additionally, the recombinant Bjcystatin-1 (rBjcystatin-1) protein showed significant inhibitory activity towards papain and binding ability to LPS and LTA, indicating its hypothesized role as a pattern recognition receptor in immune response. Subcellular localization results also showed that Bjcystatin-1 was located in the cytoplasm and nucleus, and its overexpression could attenuate the activation of LPS-induced nuclear transcription factors NF-κB. Taken together, our study suggests that amphioxus Bjcystatin-1 acts as a dual role in protease inhibitor and an immunocompetent factor, providing new insights into the immune defense effect of type-1 cystatin in amphioxus.

Association between social support and the severity of positive symptoms in rural community-dwelling patients with schizophrenia during the COVID-19 pandemic.

BACKGROUND: This study examined the association between social support and the severity of positive symptoms in rural community-dwelling schizophrenia patients during the COVID-19 pandemic. METHOD: The cross-sectional study included 665 rural community-dwelling schizophrenia patients investigated during the COVID-19 pandemic. Social support was measured using the Social Support Rating Scale, and positive symptoms were assessed using the Positive Scale extracted from the Positive and Negative Syndrome Scale. Multiple linear regression was adopted to examine the association of social support with positive symptoms. RESULT: The scores for total social support, subjective support, objective support and the use of social support were 28.3 ± 5.9, 16.4 ± 5.2, 6.5 ± 1.4 and 5.4 ± 2.8, respectively. Total social support (ß = -0.08, 95%CI: -0.13 to -0.02, P < 0.01) and subjective social support (ß = -0.10, 95%CI: -0.16 to -0.04, P < 0.01) were significantly and negatively associated with the Positive Scale score after adjustment for confounders. Objective social support (ß = 0.11, 95%CI: -0.10 to 0.32, P = 0.31) and the use of social support (ß = -0.03, 95%CI: -0.14 to 0.07, P = 0.53) were not significantly associated with the Positive Scale score. CONCLUSION: The study confirmed the importance of social support, especially subjective support, provided to rural community-dwelling schizophrenia patients during the COVID-19 pandemic. This support should be addressed and strengthened for such patients in emergent events.

Natural products as pharmacological modulators of mitochondrial dysfunctions for the treatment of diabetes and its complications: An update since 2010.

Diabetes, characterized as a well-known chronic metabolic syndrome, with its associated complications pose a substantial and escalating health and healthcare challenge on a global scale. Current strategies addressing diabetes are mainly symptomatic and there are fewer available curative pharmaceuticals for diabetic complications. Thus, there is an urgent need to identify novel pharmacological targets and agents. The impaired mitochondria have been associated with the etiology of diabetes and its complications, and the intervention of mitochondrial dysfunction represents an attractive breakthrough point for the treatments of diabetes and its complications. Natural products (NPs), with multicenter characteristics, multi-pharmacological activities and lower toxicity, have been caught attentions as the modulators of mitochondrial functions in the therapeutical filed of diabetes and its complications. This review mainly summarizes the recent progresses on the potential of 39 NPs and 2 plant-extracted mixtures to improve mitochondrial dysfunction against diabetes and its complications. It is expected that this work may be useful to accelerate the development of innovative drugs originated from NPs and improve upcoming therapeutics in diabetes and its complications.

Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations.

We present a quantum algorithm based on the generalized quantum master equation (GQME) approach to simulate open quantum system dynamics on noisy intermediate-scale quantum (NISQ) computers. This approach overcomes the limitations of the Lindblad equation, which assumes weak system-bath coupling and Markovity, by providing a rigorous derivation of the equations of motion for any subset of elements of the reduced density matrix. The memory kernel resulting from the effect of the remaining degrees of freedom is used as input to calculate the corresponding non-unitary propagator. We demonstrate how the Sz.-Nagy dilation theorem can be employed to transform the non-unitary propagator into a unitary one in a higher-dimensional Hilbert space, which can then be implemented on quantum circuits of NISQ computers. We validate our quantum algorithm as applied to the spin-boson benchmark model by analyzing the impact of the quantum circuit depth on the accuracy of the results when the subset is limited to the diagonal elements of the reduced density matrix. Our findings demonstrate that our approach yields reliable results on NISQ IBM computers.

The overlooked role of UV185 induced high-energy excited states in the dephosphorization of organophosphorus pesticide by VUV/persulfate.

Vacuum ultraviolet (VUV) based advanced oxidation processes (AOPs) recently attracted widespread interests. However, the role of UV185 in VUV is only considered to be generating a series of active species, while the effect of photoexcitation has long been overlooked. In this work, the role of UV185 induced high-energy excited state for the dephosphorization of organophosphorus pesticides was studied using malathion as a model. Results showed malathion degradation was highly related to radical yield, while its dephosphorization was not. It was UV185 rather than UV254 or radical yield that was responsible for malathion dephosphorization by VUV/persulfate. DFT calculation results demonstrated that the polarity of P-S bond was further increased during UV185 excitation, favoring dephosphorization while UV254 did not. The conclusion was further supported by degradation path identification. Moreover, despite the fact that anions (Cl-, SO42- and NO3-) considerably affected radical yield, only Cl- and NO3- with high molar extinction coefficient at 185 nm significantly affected dephosphorization. This study shed light on the crucial role of excited states in VUV based AOPs and provided a new idea for the development of mineralization technology of organophosphorus pesticides.

Shared Decision-Making in Hemophilic Arthropathy Rehabilitation: A Qualitative Study.

Purpose: To probe into the needs and barriers underlying patients' participation in shared decision-making related to rehabilitation nursing for hemophilic arthropathy. Patients and Methods: The phenomenological research approach was adopted to conduct a series of semi-structured, in-depth interviews with 15 patients with hemophilic arthropathy undergoing rehabilitative treatments, 10 caregivers, and 7 healthcare providers from a hemophilia treatment center in Shanxi province, China. Colaizzi's seven-step method of data analysis was applied to organize, analyze, and extract the themes from the interview materials. Results: Three main themes emerged from the analysis: the status quo of the healthcare system (insufficient decision support systems and mismatch between healthcare providers' and patients' resources), circumstances of provider-patient interactions (lack of information exchange and unbalanced power structure between healthcare providers and patients), and patient-related factors influencing participation in decision-making (lack of self-efficacy, personal characteristics, family and social decision support, and attitude toward participation in decision-making). Conclusion: Participation in rehabilitation decision-making among patients with hemophilic arthropathy is affected by multiple barriers. Healthcare professionals should improve their understanding of shared decision-making, offer patients active guidance on participating in the decision-making process, prioritize their affective needs, and formulate professional and effective solutions to support shared decision-making as early as possible.

Risk factors for cardiometabolic multimorbidity: a meta-analysis / 预防医学

Objective@# To systematically evaluate risk factors for cardiometabolic multimorbidity (CMM), so as to provide the evidence for formulating CMM prevention and control strategies.@*Methods@#Publications pertaining to the risk factors for CMM were retrieved from databases, including SinoMed, CNKI, Wanfang Data, VIP, PubMed and Cochrane Library from inception to March 31, 2023. Meta-analysis was performed using the software RevMan 5.4 and Stata 16.0, and sensitivity analysis was performed using the leave-one-out method. The publication bias was evaluated using Egger's test.@*Results@#Totally 494 publications were screened, and 20 publications were included in the final analysis, including 13 cohort studies (covering 1 940 000 participants) and 7 cross-sectional studies (covering 13 000 000 participants). Meta-analysis revealed that female (OR=1.54, 95%CI: 1.40-1.71), middle age (OR=3.80, 95%CI: 3.33-4.34), elderly (OR=2.82, 95%CI: 1.48-5.37), urban resident (OR=1.41, 95%CI: 1.27-1.57), higher education level (OR=2.01, 95%CI: 1.35-3.01), higher economic level (OR=1.21, 95%CI: 1.16-1.25), overweight (OR=1.92, 95%CI: 1.64-2.26), obesity (OR=3.01, 95%CI: 2.30-3.93), central obesity (OR=1.70, 95%CI: 1.12-2.56), smoking (OR=1.27, 95%CI: 1.07-1.51), alcohol consumption (OR=1.27, 95%CI: 1.01-1.59), irregular diet (OR=1.10, 95%CI: 1.02-1.18), insufficient intake of vegetables and fruits (OR=1.12, 95%CI: 1.07-1.17), lack of sleep at night (OR=1.17, 95%CI: 1.08-1.27), and depression (OR=1.50, 95%CI: 1.33-1.69) were risk factors for CMM. Sensitivity analysis of effects of central obesity and alcohol consumption were not robust. No publication bias was examined by Egger's test.@* Conclusions @#Female, middle age, elderly, urban resident, higher education level, higher economic level, overweight, obesity, central obesity, smoking, alcohol consumption, irregular diet, insufficient intake of vegetables and fruits, lack of sleep at night and depression are risk factors for CMM.

The relation between barrier-free environment perception and campus commuting satisfaction.

Introduction: The COVID-19 pandemic, which began in the last quarter of 2019, has had a significant impact on urban transportation. With increasing demand for urban transport, the internal roads and public spaces of university campuses play an important role in facilitating commuting and communication between various functional zones. While considerable research has been conducted on route planning, pedestrian-vehicle segregation, and safety management in the internal transportation environment of university campuses, empirical investigations exploring barrier-free inclusive campus environment design and the subjective evaluation of road and public space users in the aftermath of the COVID-19 pandemic are lacking. Recent developments in travel behavior models and positive psychology have led to an increased focus on the correlation among subjective perceptions, attitudes, emotions, and commuting satisfaction in urban transportation and planning design. Methods: To elucidate this relationship, a study was conducted on the new campus of Central South University in Changsha, Hunan Province, China. Using 312 valid samples, a structural equation model was constructed to analyse the relationship between commuting satisfaction and the barrier-free environment perception of university students regarding the internal transportation environment of the campus. Results: The results revealed that individuals' instantaneous barrier-free environment perceptions and long-term established positive emotions had a significant positive effect on commuting satisfaction. Furthermore, positive emotions were found to mediate the relationship between commuting attitudes induced by COVID-19, barrier-free environment perceptions, and commuting satisfaction. Discussion: The results of this study provide a theoretical basis for the necessity of accessibility design in the post-COVID era. In addition, this study considers the perspective of users to provide ideas for the planning and construction of barrier-free campus environments that are based on convenient and inclusive design.

Childhood blood pressure trajectory and its association with overweight and obesity / 中国学校卫生

Objective@#To analyze the childhood blood pressure (BP) trajectory and its relationship with overweight and obesity, to provide evidence regarding prevention and control of childhood elevated BP.@*Methods@#A total of 1 177 children who participated in five surveys of Zigong school based cardiometabolic risks survey. Elevated BP was defined by using National BP reference for Chinese children. Groupbased trajectory model was used to identify distinct BP trajectories. Logistic models were conducted to investigate the association of number of overweight/obesity across surveys with BP trajectory.@*Results@#In the five consecutive waves, the corresponding prevalence of elevated BP was 1.9%, 6.6%, 7.0%, 12.5% and 11.2%. Childhood BP trajectory were classified into constant low and high increasing risk of elevated BP groups. The risk of elevated BP increased at a steady rate with age in constant low risk of elevated BP groups, while the risk of elevated BP increased dramatically with age in high increasing risk of elevated BP groups. Logistic regression analysis showed that those with increasing number of occurrence of overweight/obesity tended to be classified into high increasing risk of elevated BP group( OR=1.34, 95%CI=1.17-1.53, P <0.01).@*Conclusion@#Blood pressure trajectory during childhood varies. The risk of elevated BP increased dramatically with age in overweight and obese children. Attention should be paid to the BP trajectory of overweight and obese children to prevent elevated BP.

Circulating glutathione peroxidase and superoxide dismutase levels in patients with epilepsy: A meta-analysis.

PURPOSE: Glutathione peroxidase (GSH-Px) and superoxide dismutase (SOD) are assessed as oxidative stress markers to determine the impact of oxidation on the levels of GSH-Px and SOD in patients with epilepsy (PWE) and healthy controls. METHODS: A meta-analysis was completed on twenty-nine published studies. A total of 636 PWE and 665 healthy controls, 303 PWE and 191 controls, and 22 PWE and 22 controls were included to study GSH-Px levels in erythrocytes, serum and plasma, respectively. For SOD studies, there were 610 PWE and 680 controls, 464 PWE and 382 controls, and 62 PWE with 77 controls for erythrocytes, serum and plasma, respectively. RESULTS: Meta-analysis showed that the erythrocyte SOD level was significantly lower in PWE than in healthy controls (SMD =-1.96; 95% CI [-2.93, -0.99]; P<0.0001). Moreover, the meta-analysis demonstrated that in serum and plasma, SOD levels in PWE were significantly lower than those in healthy controls (SMD =-1.47; 95% CI [-2.47, -0.48]; P<0.0001). Erythrocyte GSH-Px levels had a tendency to decrease in PWE compared with healthy controls (SMD =-0.31; 95% CI [-1.48, 0.85]; P=0.598), but the results showed no significant difference. CONCLUSION: Our results showed reduced SOD levels in erythrocytes, serum and plasma in PWE, which may be an indicator of oxidative damage in epilepsy. This is the first meta-analysis of circulating GSH-Px and SOD levels in PWE and healthy controls.

Expression pattern of mitogen-activated protein kinase kinase 4 and regulation to antibacterial factor ABF-1/2 in response to bacterial challenge from Artemia parthenogenetica.

Mitogen-activated protein kinase 4, MKK4, is a key upstream kinase in the JNK/p38 MAPK pathway that has been reported to participate in multiple immune responses. In this study, the gene that encodes ApMKK4 was isolated and identified from Artemia parthenogenetica. It was found to contain a 1134 bp open reading frame encoding 378 amino acids. The predicted protein contains D domain, DVD domain and kinase domain. Homology analysis revealed that ApMKK4 shares 38-69% identity with MKK4 homologs from other species. Results revealed that ApMKK4 was mainly expressed during early development of which highest at the gastrula stage. After challenged by Vibrio harveyi and Micrococcus lysodeikticus, ApMKK4 was remarkably upregulated at 10 and 103 cfu/mL bacterial concentrations, respectively. Through siRNAi, the transcript level of ApMKK4 was significantly decreased by 46-67%. Intriguingly, when the ApMKK4-knockdown nauplii faced with bacterial stimulation, the expression of ApMKK4 was completely restored in a short time. Moreover, this phenomenon also occurred in related antimicrobial peptide genes, ABF-1 and ABF-2. Our research reveals that ApMKK4 plays a pivotal role during early development and immune responses against bacterial infections.

Association between childhood abuse experiences and health risk behaviors among college students / 中国学校卫生

Objective@#To understand the association between childhood abuse experience and health risk behaviors among college students, providing references for childhood abuse and health risk behavior prevention.@*Methods@#During Mar. to Apr. of 2016, 918 college students from 2 universities in Nanchong city were selected through cluster sampling, the survey included general demographic characteristics, childhood abuse experiences and health risk behaviors. Chi square test was used for univariate analysis, and Logistic regression was used for multivariate analysis.@*Results@#A total of 720(78.43%) of participants reported at least one type of health risk behaviors, overeating was the most common type[595(64.81%)]. The number of adolescent reporting smoking, drinking 5 or more beers at a time, fighting and suicidal ideation was 146(15.90%), 271(29.52%), 224(24.40%), 205( 22.33 %), respectively. Multivariate Logistic regression analysis showed that a significant positive association between experiencing at least one kind of childhood abuse and the behaviors of fighting, suicidal ideation, and overeating; between childhood emotional neglect with smoking and suicidal ideation; between childhood emotional abuse with fighting, suicidal ideation, and overeating; and between childhood sexual abuse with smoking( P <0.05).@*Conclusion@#Health risk behavior in college students is popular. Childhood abuse can increase the risk of health risk behaviors of college students.

Entropy-Based Image Fusion with Joint Sparse Representation and Rolling Guidance Filter.

Image fusion is a very practical technology that can be applied in many fields, such as medicine, remote sensing and surveillance. An image fusion method using multi-scale decomposition and joint sparse representation is introduced in this paper. First, joint sparse representation is applied to decompose two source images into a common image and two innovation images. Second, two initial weight maps are generated by filtering the two source images separately. Final weight maps are obtained by joint bilateral filtering according to the initial weight maps. Then, the multi-scale decomposition of the innovation images is performed through the rolling guide filter. Finally, the final weight maps are used to generate the fused innovation image. The fused innovation image and the common image are combined to generate the ultimate fused image. The experimental results show that our method's average metrics are: mutual information ( M I )-5.3377, feature mutual information ( F M I )-0.5600, normalized weighted edge preservation value ( Q A B / F )-0.6978 and nonlinear correlation information entropy ( N C I E )-0.8226. Our method can achieve better performance compared to the state-of-the-art methods in visual perception and objective quantification.

The application of two-dimensional correlation spectroscopy for the binding properties of heavy metals onto digestate-derived DOM from anaerobic digestion of chicken manure.

Anaerobic digestate has been widely used for agricultural activities as an organic fertilizer product. Dissolved organic matter (DOM) derived from anaerobic digestate plays a key role in the speciation, bioavailability and ultimate fate of metals that is related to agriculture and food safety as well as the soil environment. Hence, the binding properties of Cu, Pb and Zn with digestate DOM are investigated using two-dimensional correlation spectroscopy (2D-COS) in combination with ultraviolet absorption, synchronous fluorescence spectra (SFS) and Fourier transform infrared (FTIR) spectroscopy. The 2D absorption COS shows that the DOM at 200 nm is most susceptive with the addition of Pb, followed by Zn and Cu. The log-transformed absorption spectra can also obtain more valuable signals than that from conventional absorption spectra. The 2D-SFS-COS indicates that protein-like peak is more sensitive to the variation of the concentration of metal ions, and fulvic-like substances can preferentially interact with the three heavy metals (HMs). The 2D-FTIR-COS reveals that Cu(II) and Zn(II) ions can be bonded preferentially to the N-H of secondary amide (II), and phenolic OH groups shows a favorable binding with Pb(II). Humic-like peaks with Cu(II) and Zn(II) obtains relatively higher log KM values than fulvic- and protein-like substances. However, the proportion of initial fluorescence (f) for DOM-Cu(II) and DOM-Zn(II) decreased with an increase in wavelength. Protein-like materials have more fluorescent substances that can combine with Cu(II) and Zn(II). This study provides a guide for understanding the geochemical behavior of metal ions in agricultural soils when anaerobic digestate is applied as an organic fertilizer product.

Electronic Dynamics through Conical Intersections via Quasiclassical Mapping Hamiltonian Methods.

In this work, we investigate the ability of different quasiclassical mapping Hamiltonian methods to simulate the dynamics of electronic transitions through conical intersections. The analysis is carried out within the framework of the linear vibronic coupling (LVC) model. The methods compared are the Ehrenfest method, the symmetrical quasiclassical method, and several variations of the linearized semiclassical (LSC) method, including ones that are based on the recently introduced modified representation of the identity operator. The accuracy of the various methods is tested by comparing their predictions to quantum-mechanically exact results obtained via the multiconfiguration time-dependent Hartree (MCTDH) method. The LVC model is found to be a nontrivial benchmark model that can differentiate between different approximate methods based on their accuracy better than previously used benchmark models. In the three systems studied, two of the LSC methods are found to provide the most accurate description of electronic transitions through conical intersections.

Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics.

Quasi-classical mapping Hamiltonian methods have recently emerged as a promising approach for simulating electronically nonadiabatic molecular dynamics. The classical-like dynamics of the overall system within these methods makes them computationally feasible, and they can be derived based on well-defined semiclassical approximations. However, the existence of a variety of different quasi-classical mapping Hamiltonian methods necessitates a systematic comparison of their respective advantages and limitations. Such a benchmark comparison is presented in this paper. The approaches compared include the Ehrenfest method, the symmetrical quasi-classical (SQC) method, and five variations of the linearized semiclassical (LSC) method, three of which employ a modified identity operator. The comparison is based on a number of popular nonadiabatic model systems; the spin-boson model, a Frenkel biexciton model, and Tully's scattering models 1 and 2. The relative accuracy of the different methods is tested by comparing with quantum-mechanically exact results for the dynamics of the electronic populations and coherences. We find that LSC with the modified identity operator typically performs better than the Ehrenfest and standard LSC approaches. In comparison to SQC, these modified methods appear to be slightly more accurate for condensed phase problems, but for scattering models there is little distinction between them.