Theoretical model of biomacromolecule through nanopore including effects of electrolyte and excluded volume

A theoretical model for the translocation process of biomacromolecule is developed based on the self-consistent field theory （SCFT）, where the biomacromolecule is regarded as a self-avoiding polymer chain actuated by the external potential. In this theoretical model, the external potential, the Coulomb electrostatic potential of the charged ions （the electrolyte effect）, and the attractive interaction between the polymer and the nanopore （the excluded volume effect） are all considered, which have effects on the free energy landscape and conformation entropy during the translocation stage. The result shows that the entropy barrier of the polymer in the solution with high valence electrolyte is much larger than that with low valence electrolyte under the same condition, leading to that the translocation time of the DNA molecules in the solution increases when the valence electrolyte increases. In addition, the attractive interaction between the polymer and the nanopore increases the free energy of the polymer, which means that the probability of the translocation through the nanopore increases. The average translocation time decreases when the excluded volume effect parameter increases. The electrolyte effect can prolong the average translocation time. The simulation results agree well with the available experimental results.

Nuclear volume effects in kinetic isotope fractionation:A case study of mercury oxidation by chlorine species

It is well-known that the equilibrium isotope fractionation of mercury(Hg)includes classical massdependent fractionations(MDFs)and nuclear volume effect(NVE)induced mass-independent fractionations(MIFs).However,the effect of the NVE on these kinetic processes is not known.The total fractionations(MDFs+NVEinduced MIFs)of several representative Hg-incorporated substances were selected and calculated with ab initio calculations in this work for both equilibrium and kinetic processes.NVE-induced MIFs were calculated with scaled contact electron densities at the nucleus through systematic evaluations of their accuracy and errors using the Gaussian09 and DIRAC19 packages(named the electron density scaling method).Additionally,the NVE-induced kinetic isotope effect(KIE)of Hg isotopes are also calculated with this method for several representative Hg oxidation reactions by chlorine species.Total KIEs for 202 Hg/^(198)Hg ranging from−2.27‰to 0.96‰are obtained.Three anomalous^(202)Hg-enriched KIEs(δ^(202)Hg/^(198)Hg=0.83‰,0.94‰,and 0.96‰,)caused by the NVE are observed,which are quite different from the classical view(i.e.,light isotopes react faster than the heavy ones).The electron density scaling method we developed in this study can provide an easier way to calculate the NVE-induced KIEs for heavy isotopes and serve to better understand the fractionation mechanisms of mercury isotope systems.

Enhanced selectivity of catalytic hydrogenation of halogenated nitroaromatics by interfacial effects

The highly selective catalytic hydrogenation of halogenated nitroaromatics was achieved by employing Pd‑based catalysts that were co‑modified with organic and inorganic ligands.It was demonstrated that the catalysts contained Pd species in mixed valence states,with high valence Pd at the metal‑support interface and zero valence Pd at the metal surface.While the strong coordination of triphenylphosphine(PPh3)to Pd0 on the Pd surface prevents the adsorption of halogenated nitroaromatics and thus dehalogenation,the coordination of sodium metavanadate(NaVO3)to high‑valence Pd sites at the interface helps to activate H2 in a heterolytic pathway for the selective hydrogenation of nitro‑groups.The excellent catalytic performance of the interfacial active sites enables the selective hydrogenation of a wide range of halogenated nitroaromatics.

Cumulative effects of stress-sensitivity factors on depressive symptoms and suicide risk:A prospective study

BACKGROUND Sensitivity to stress is essential in the onset,clinical symptoms,course,and prognosis of major depressive disorder(MDD).Meanwhile,it was unclear how variously classified but connected stress-sensitivity variables affect MDD.We hypothesize that high-level trait-and state-related stress-sensitivity factors may have different cumulative effects on the clinical symptoms and follow-up outcomes of MDD.AIM To investigate how stress-sensitivity factors added up and affected MDD clinical symptoms and follow-up results.METHODS In this prospective study,281 MDD patients were enrolled from a tertiary care setting.High-level stress-sensitivity factors were classified as trait anxiety,state anxiety,perceived stress,and neuroticism,with a total score in the top quartile of the research cohort.The cumulative effects of stress-sensitivity factors on cognitive dysfunction,disability and functional impairment,suicide risk,and depressive and anxiety symptoms were examined using an analysis of variance with linear trend analysis.Correlations were investigated further using multiple regression analysis.RESULTS Regarding high-level stress-sensitivity factors,53.40%of patients had at least one at baseline,and 29.61%had two or more.Four high-level stress-sensitivity components had significant cumulative impacts on MDD symptoms at baseline(all P<0.001).Perceived stress predicted the greatest effect sizes of state-related factors on depressive symptoms(partialη^(2)=0.153;standardizedβ=0.195;P<0.05).The follow-up outcomes were significantly impacted only by the high-level trait-related components,mainly when it came to depressive symptoms and suicide risk,which were predicted by trait anxiety and neuroticism,respectively(partialη^(2)=0.204 and 0.156;standardizedβ=0.247 and 0.392;P<0.05).CONCLUSION To enhance outcomes of MDD and lower the suicide risk,screening for stress-sensitivity factors and considering multifaceted measures,mainly focusing on trait-related ones,should be addressed clinically.

Study on Water and Soil Conservation Effects of Grassland Based on Live Vegetation Volume at Various Time Scales

Based on the observation data of rainfall,vegetation,runoff and sediment yield in the experimental plots located in Hetian Town,Changting County of Fujian Province during 2007-2010,the changing characteristics and interrelation of live vegetation volume of grass,rainfall parameters,and water(soil)conservation effect RE(SE)were analyzed at four time scales of rainfall event,month,season,and year.The results showed that with the increase of time scales,the rainfall and vegetation indicators increased or decreased more or less,and the variation range of RE was small,while SEslowly decreased.The mean REchanged by 10%-20% at different time scales,and the observed water conservation effect of the grassland was the best at season scale while the worst at year scale.The soil conservation effect of the grassland was the best at month scale and the worst at season scale.The water conservation effect of the grass was mainly controlled by rainfall factors,including rainfall duration and precipitation at rainfall event scale,and the maximum intensity of precipitation within 30 min at longer time scales.However,the soil conservation effect of the grass was mainly controlled by vegetation factors,including the contribution of the litter on soil surface at rainfall event scale,the interaction of rainfall and vegetation at month and season scales,and the live vegetation volume of the grass at year scale.Consequently,at different time scales,the factors influencing water and soil conservation changed and interacted,and the observed water and soil conservation effects were also different,indicating that the influence of time scales deserves attention in both research and management practices.

Excluded Volumes of Anisotropic Convex Particles in Heterogeneous Media:Theoretical and Numerical Studies

Understanding the excluded volume of anisotropic particle is of great importance in the evaluation of continuum percolation and random packing behaviors of soft/hard particle systems in heterogeneous disordered media.In this work,we obtain the excluded volumes of several anisotropic convex particles including prolate spheroids,oblate spheroids,spherocylinders,and Platonic particles,using theoretical and numerical approaches.According to the second virial coefficient,we first present a theoretical scheme for determining the excluded volumes of anisotropic particles.Also,the mean tangent diameters of anisotropic convex particles are formulated by the quantitative stereology.Subsequently,Monte Carlo simulations are demonstrated to numerically evaluate the excluded volumes.The theoretical results of the dimensionless excluded volume are thereafter compared with that of the numerical results to verify the validity of the theoretical scheme.We further investigate the dependence of the dimensionless excluded volume on the geometric characteristics of anisotropic particles based on the proposed theoretical and numerical schemes.Results show that the dimensionless excluded volume mainly relies on the shape and surface information of anisotropic particles.The developed theoretical and numerical schemes can provide theoretical insights into the percolation threshold and packing density of soft/hard anisotropic particle systems in heterogeneous materials,physics,and chemistry fields.

Equilibrium mercury and lead isotope fractionation caused by nuclear volume effects in crystals

To investigate equilibrium mercury(Hg)and lead(Pb)isotope fractionation caused by the nuclear volume effect(NVE)in crystals,the electron densities at nuclei(i.e.,|Ψ(0)|2)for Hg-or Pb-bearing crystalline compounds were investigated by using the relativistic spin orbit zeroth-order regular approximation(ZORA)method with a three-dimensional periodic boundary condition based on the density functional theory(DFT).Many isotope fractionation factors of crystalline compounds are provided for the first time.Our results show,even at1000℃,NVE-driven Hg and Pb isotope fractionation are meaningfully large,i.e.,range from 0.12‰to 0.49‰(202Hg/^(198)Hg),from-0.20‰to 0.17‰(208Pb/^(206)Pb)and from-0.08‰to 0.06‰(207Pb/^(206) Pb)relative to Hg0 vapor and Pb0 vapor,respectively.Specifically,the fractionations range from-0.06‰to-0.20‰(208Pb/^(206)Pb)and from-0.02‰to-0.08‰(207Pb/^(206)Pb)for Pb2+-bearing species,from 0.10‰to 0.17‰(208Pb/^(206)Pb)and from 0.04‰to 0.06‰(207Pb/^(206)Pb)for Pb4+-bearing species in crystals.All calculated Hg-bearing species in crystals will enrich heavier isotope(202Hg)relative to Hg0 vapor.Meanwhile,Pb4+-bearing species enrich heavier Pb isotopes(208Pb and 207Pb)than Pb^(2+)-bearing species in crystals,which the enrichment can be up to 0.37‰(208-Pb/^(206)Pb)and 0.14‰(207Pb/^(206)Pb)at 1000℃,due to their NVEs are in opposite directions.The NVE-driven MIFs of Hg isotopes,which are compared to the Hg202-Hg198baseline,are up to-0.158‰(ΔNV199Hg),-0.024‰(ΔNV200Hg)and-0.094‰(ΔNV201Hg)relative to Hg0 vapor at5000 C.For all studied Hg-bearing species in crystals,the MIFs of two odd-mass isotopes(i.e.,ΔNV199Hg andΔNV201Hg)will be changed proportionally and their ratio(i.e.,ΔNV199Hg/ΔNV201Hg)will be a constant 1.67.The NVE can also cause mass-independent fractionations for 207Pb and 204 Pb compared to the baseline of 208Pb and 206Pb.The largest NVEdriven MIFs are 0.043‰(ΔNV207Pb)and-0.040‰(ΔNV204Pb)among all the studied species relative to Pb0 vapor at 5000 C.The magnitudes of odd-mass isotope MIF(ΔNV207Pb)and even-mass isotope MIF(ΔNV204Pb)are almost the same but with opposite signs,leading to the MIF ratio of them(i.e.,ΔNV207Pb/ΔNV204Pb)is-1.08.

The excluded-volume effect in microscopic pedestrian simulations

We propose a pedestrian position update rule, which is added to a microscopic pedestrian model to avoid pedestrian overlap. In the rule, the step size of a pedestrian moving in a selected direction at each update is in inverse proportion to the repulsive actions imposed by other pedestrians moving in a direction with an exponential rate. The positions of the pedestrians are then updated in each small time interval. In this way, a barrier between the pedestrians can be generated, and after updating their positions the pedestrians do not overlap with each other. The modified model is compared to the original model through a simulation of the evacuation process of pedestrians in a closed area. The simulation results indicate that the modified model is superior to the original model in several aspects.

Giant Volume Magnetostriction Caused by Itinerant Electron Metamagnetic Transition and Pronounced Invar Effects in La(Fe_xSi_(1-x))_(13) Compounds

A first-order itinerant electron metamagnetic (IEM) transition above the Curie temperature Tc for ferromagnetic La(Fe_xSi_1-x)13 compounds has been confirmed by applying magnetic field. The volume change just above T_C for x=0.88 is huge of about 1.5%, which is caused by a large magnetic moment induced by the IEM transition. These compounds have a possibility for practical applications as giant magnetostrictive materials. Pronounced Invar effects bring about a negative thermal expansion below TC, closely correlated with the negative mode-mode coupling among spin fluctuations.

Analysis of Partial Volume Effects on Accurate Measurement of the Hippocampus Volume

Hippocampal volume loss is an important biomarker in distinguishing subjects with Alzheimer＇s disease （AD） and its measurement in magnetic resonance images （MRI） is influenced by partial volume effects （PVE）. This paper describes a post-processing approach to quantify PVE for correction of the hippocampal volume by using a spatial fuzzyC-means （SFCM） method. The algorithm is evaluated on a dataset of 20 T1-weighted MRI scans sampled at two different resolutions. The corrected volumes for left and right hippocampus （HC） which are 23% and 18% for the low resolution and 6% and 5% for the high resolution datasets, respectively are lower than hippocampal volume results from manual segmentation. Results show the importance of applying this technique in AD detection with low resolution datasets.

Cumulative effects of excess high-normal alanine aminotransferase levels in relation to new-onset metabolic dysfunction-associated fatty liver disease in China

BACKGROUND Within the normal range,elevated alanine aminotransferase(ALT)levels are associated with an increased risk of metabolic dysfunction-associated fatty liver disease(MAFLD).AIM To investigate the associations between repeated high-normal ALT measurements and the risk of new-onset MAFLD prospectively.METHODS A cohort of 3553 participants followed for four consecutive health examinations over 4 years was selected.The incidence rate,cumulative times,and equally and unequally weighted cumulative effects of excess high-normal ALT levels(ehALT)were measured.Cox proportional hazards regression was used to analyse the association between the cumulative effects of ehALT and the risk of new-onset MAFLD.RESULTS A total of 83.13%of participants with MAFLD had normal ALT levels.The incidence rate of MAFLD showed a linear increasing trend in the cumulative ehALT group.Compared with those in the low-normal ALT group,the multivariate adjusted hazard ratios of the equally and unequally weighted cumulative effects of ehALT were 1.651[95%confidence interval(CI):1.199-2.273]and 1.535(95%CI:1.119-2.106)in the third quartile and 1.616(95%CI:1.162-2.246)and 1.580(95%CI:1.155-2.162)in the fourth quartile,respectively.CONCLUSION Most participants with MAFLD had normal ALT levels.Long-term high-normal ALT levels were associated with a cumulative increased risk of new-onset MAFLD.

Carbon Emission Effects Driven by Evolution of Chinese Dietary Structure from 1987 to 2020

Exploring carbon emission effects based on the evolution of residents’ dietary structure to achieve the carbon neutrality goal and mitigate climate change is an important task.This study took China as the research object(data excluding Hong Kong,Macao and Taiwan) and used the carbon emission coefficient method to quantitatively measure the food carbon emissions from 1987–2020,then analyzed the carbon emission effects under the evolution of dietary structure.The results showed that during the study period,the Chinese dietary structure gradually changed to a high-carbon consumption pattern.The dietary structure of urban residents developed to a balanced one,while that of rural residents developed to a high-quality one.During the study period,the per capita food carbon emissions and total food consumption of Chinese showed an increasing trend.The per capita food carbon emissions of residents in urban and rural showed an overall upward trend.The total food carbon emissions in urban increased significantly,while that in rural increased first and then decreased.The influence of beef and mutton on carbon emissions is the highest in dietary structure.Compared with the balanced dietary pattern,the food carbon emissions of Chinese residents had not yet reached the peak,but were evolving to a high-carbon consumption pattern.

Simulation of the Ecosystem Productivity Responses to Aerosol Diffuse Radiation Fertilization Effects over the Pan-Arctic during 2001–19

The pan-Arctic is confronted with air pollution transported from lower latitudes.Observations have shown that aerosols help increase plant photosynthesis through the diffuse radiation fertilization effects(DRFEs).While such DRFEs have been explored at low to middle latitudes,the aerosol impacts on pan-Arctic ecosystems and the contributions by anthropogenic and natural emission sources remain less quantified.Here,we perform regional simulations at 0.2o×0.2ousing a well-validated vegetation model(Yale Interactive terrestrial Biosphere,YIBs)in combination with multi-source of observations to quantify the impacts of aerosol DRFEs on the net primary productivity(NPP)in the pan-Arctic during 2001-19.Results show that aerosol DRFEs increase pan-Arctic NPP by 2.19 Pg C(12.8%)yr^(-1)under clear-sky conditions,in which natural and anthropogenic sources contribute to 8.9% and 3.9%,respectively.Under all-sky conditions,such DRFEs are largely dampened by cloud to only 0.26 Pg C(1.24%)yr^(-1),with contributions of 0.65% by natural and 0.59% by anthropogenic species.Natural aerosols cause a positive NPP trend of 0.022% yr^(-1)following the increased fire activities in the pan-Arctic.In contrast,anthropogenic aerosols induce a negative trend of-0.01% yr^(-1)due to reduced emissions from the middle latitudes.Such trends in aerosol DRFEs show a turning point in the year of 2007 with more positive NPP trends by natural aerosols but negative NPP trends by anthropogenic aerosols thereafter.Though affected by modeling uncertainties,this study suggests a likely increasing impact of aerosols on terrestrial ecosystems in the pan-Arctic under global warming.

Comparison of displacement damage effects on the dark signal in CMOS image sensors induced by CSNS back-n and XAPR neutrons

This study investigates the effects of displacement damage on the dark signal of a pinned photodiode CMOS image sensor(CIS)following irradiation with back-streaming white neutrons from white neutron sources at the China spallation neutron source(CSNS)and Xi'an pulsed reactor(XAPR).The mean dark signal,dark signal non-uniformity(DSNU),dark signal distribution,and hot pixels of the CIS were compared between the CSNS back-n and XAPR neutron irradiations.The nonionizing energy loss and energy distribution of primary knock-on atoms in silicon,induced by neutrons,were calculated using the open-source package Geant4.An analysis combining experimental and simulation results showed a noticeable proportionality between the increase in the mean dark signal and the displacement damage dose(DDD).Additionally,neutron energies influence DSNU,dark signal distribution,and hot pixels.High neutron energies at the same DDD level may lead to pronounced dark signal non-uniformity and elevated hot pixel values.

An evaluation method of volume fracturing effects for vertical wells in low permeability reservoirs

To evaluate the fracturing effect and dynamic change process after volume fracturing with vertical wells in low permeability oil reservoirs, an oil-water two-phase flow model and a well model are built. On this basis, an evaluation method of fracturing effect based on production data and fracturing fluid backflow data is established, and the method is used to analyze some field cases. The vicinity area of main fracture after fracturing is divided into different stimulated regions. The permeability and area of different regions are used to characterize the stimulation strength and scale of the fracture network. The conductivity of stimulated region is defined as the product of the permeability and area of the stimulated region. Through parameter sensitivity analysis, it is found that half-length of the fracture and the permeability of the core area mainly affect the flow law near the well, that is, the early stage of production;while matrix permeability mainly affects the flow law at the far end of the fracture. Taking a typical old well in Changqing Oilfield as an example, the fracturing effect and its changes after two rounds of volume fracturing in this well are evaluated. It is found that with the increase of production time after the first volume fracturing, the permeability and conductivity of stimulated area gradually decreased, and the fracturing effect gradually decreased until disappeared;after the second volume fracturing, the permeability and conductivity of stimulated area increased significantly again.

Effects of urbanization and forest type on species composition and diversity,forest characteristics,biomass carbon sink,and their associations in Changchun,Northeast China:implications for urban carbon stock improvement

Differences in forest attributes and carbon sequestration of each organ and layer between broadleaved and conifer forests of central and outer urban areas are not well-defined,hindering the precise management of urban forests and improvement of function.To clarify the effect of two forest types with different urbanization intensities,we determined differences in vegetation composition and diversity,structural traits,and carbon stocks of 152 plots(20 m×20 m)in urban park forests in Changchun,which had the largest green quantity and carbon density effectiveness.We found that 1.1-fold thicker and healthier trees,and 1.6-to 2.0-fold higher,healthier,denser,and more various shrubs but with sparser trees and herbs occurred in the central urban forests(p<0.05)than in the outer forests.The conifer forests exhibited 30–70%obviously higher tree aboveground carbon sequestration(including stem and leaf)and 20%bigger trees,especially in the outer forests(p<0.05).In contrast,1.1-to 1.5-fold higher branch stocks,healthier and more diverse trees were found in broadleaved forests of both the inner and outer forests(p<0.05).Plant size and dominant species had similarly important roles in carbon stock improvement,especially big-sized woody plants and Pinus tabuliformis.In addition,a higher number of deciduous or needle species positively affected the broadleaved forest of the central urban area and conifer forest of the outer urban area,respectively.These findings can be used to guide precise management and accelerate the improvement of urban carbon function in Northeast China in the future.

Health Effects of Extreme Low Temperatures and Cold Waves on Respiratory Diseases

Climate change is the most significant threat to public health and exerts myriad influences on health,including the occurrence of extreme temperature events.Studies have demonstrated that populations will experience significantly severe cold waves in the future^([1]),increasing the risk of respiratory diseases.

Tilted Perpendicular Anisotropy-Induced Spin-Orbit Ratchet Effects

Using micromagnetic simulations, we demonstrate the tilted perpendicular anisotropy-induced spin-orbit ratchet effect. In spin-orbit torque(SOT)-induced magnetization switching, the critical currents required to switch between the two magnetization states(upward and downward magnetization) are asymmetric. In addition, in the nanowire structure, tilted anisotropy induces formation of tilted domain walls(DWs). The tilted DWs exhibit a ratchet behavior during motion. The ratchet effect during switching and DW motions can be tuned by changing the current direction with respect to the tilting direction of anisotropy. The ratchet motion of the DWs can be used to mimic the leaky-integrate-fire function of a biological neuron, especially the asymmetric property of the “potential” and “reset” processes. Our results provide a full understanding of the influence of tilted perpendicular anisotropy on SOT-induced magnetization switching and DW motion, and are beneficial for designs of further SOT-based devices.

Effects of Collocational Congruency,Frequency and L2 Proficiency on the Processing of English Adjective-Noun Collocations

The present study investigates the effects of congruency and frequency on adjective-noun collocational processing for Chinese learners of English at two proficiency levels based on the data obtained in an online acceptability judgment task.The subject pool of this research included 60 English majors studying at a university in China;30 were selected as a higher-proficiency group and 30 as a lower-proficiency group according to their Vocabulary Levels Test(Schmitt et al.,2001)scores and their self-reported proficiency in English.The experimental materials were programmed to E-prime 2.0 and included six types of collocations:(1)15 high-frequency congruent collocations,(2)15 low-frequency congruent collocations,(3)15 high-frequency incongruent collocations,(4)15 low-frequency incongruent collocations,(5)15 Chinese-only items,and(6)75 unrelated items for baseline data.The collected response times(RTs)and accuracy rates data were statistically analyzed by the use of an ANOVA test and pairwise comparisons through SPSS 16.0 software.The results revealed that:(1)the adjective-noun collocational processing of Chinese English learners is influenced by collocational frequency,congruency and L2 proficiency;(2)the processing time is affected by the interaction of congruency and frequency;and(3)the interactive effect of L2 proficiency in conjunction with congruency and frequency also influences the processing quality.

Cation effects in electrocatalytic reduction reactions:Recent advances

Electrocatalytic reduction reactions,powered by clean energy sources such as solar energy and wind,offer a sustainable method for converting inexpensive feedstocks(e.g.,CO_(2),N_(2)/NO_(x),organics,and O_(2))into high-value-added chemicals or fuels.The design and modification of electrocatalysts have been widely implemented to improve their performance in these reactions.However,bottle-necks are encountered,making it challenging to further improve performance through catalyst development alone.Recently,cations in the electrolyte have emerged as critical factors for tuning both the activity and product selectivity of reduction reactions.This review summarizes recent advances in understanding the role of cation effects in electrocatalytic reduction reactions.First,we introduce the mechanisms underlying cation effects.We then provide a comprehensive overview of their application in electroreduction reactions.Characterization techniques and theoretical calcula-tion methods for studying cation effects are also discussed.Finally,we address remaining challeng-es and future perspectives in this field.We hope that this review offers fundamental insights and design guidance for utilizing cation effects,thereby advancing their development.