Strength and deformation behaviour of coarse-grained soil by true triaxial tests

In order to investigate the influence of intermediate principal stress on the stress-strain and strength behaviour of a coarse-grained soil, a series of true triaxial tests were performed. The tests were conducted in a recently developed true triaxial apparatus with constant minor principal stress σ3 and constant value of intermediate principal stress ratio b=（σ2-σ3）/（σ1-σ3） （al is the vertical stress, and % is the horizontal stress）. It is found that the intermediate principal strain, ε2, increases from negative to positive value with the increase of parameter b from zero to unity under a constant minor principal stress. The minor principal strain, ε3, is always negative. This implies that the specimen exhibits an evident anisotropy. The relationship between b and friction angle obtained from the tests is different from that predicted by LADE-DUNCAN and MATSUOKA-NAKAI criteria. Based on the test results, an empirical equation of g（b） that is the shape function of the failure surface on re-plane was presented. The proposed equation is verified to be reasonable by comparing the predicted results using the equation with true triaxial test results of soils, such as coarse-grained soils in this study, sands and gravels in other studies.

Mechanical and electrical properties of coarse-grained soilaffected by cyclic freeze-thaw in high cold regions

To evaluate the geotechnical properties of coarse-grained soil affected by cyclic freeze-thaw,the electrical resistivity and mechanical tests are conducted.The soil specimens are prepared under different water contents,dry densities and exposed to 0?20 freeze-thaw cycles.As a result,the stress?strain behavior of the specimen(w=14.0%andρd=1.90 g/cm^3)changes from strain-hardening into strain-softening due to the freeze-thaw effect.The electrical resistivity of test specimen increases with the freeze-thaw cycles change,but the mechanical parameters(the unconfined compressive strength qu and the deformation modulus E)and brittleness index decrease considerably at the same conditions.All of them tend to be stable after 7?9 cycles.Moreover,both the dry density and the water content have reciprocal effects on the freeze-thaw actions.The failure and pore characteristics of specimens affected by freeze-thaw cycles are discussed by using the image analysis method.Then,an exponential function equation is developed to assess the electrical resistivity of specimens affected by the cyclic freeze-thaw.Linear relations between the mechanical parameters and the electrical resistivity of specimens are established to evaluate the geotechnical properties of the soil exposed to freeze-thaw actions through the corresponding electrical resistivity.

Gradation equation of coarse-grained soil and its applicability

Gradation equation is one way to describe the gradation of coarse-grained soil conveniently,exactly and quantitatively.With the gradation equation,the influence of gradation on the mechanical behaviors of coarse-grained soil can be expressed quantitatively.A new gradation equation with a parameter is proposed.The basic properties and applicability of the new equation are studied.The results show that the proposed equation has the applicability to express coarse-grained soil gradation(CSG),and the range of the parameter β is found to be 0<β<1.The value ofbdetermines the gradation curve shape.If β>0.5,the gradation curve is sigmoidal,otherwise the gradation curve is hyperbolic.For well graded gradations,the parameter has the value of 0.13<β<1.Several CSGs used in domestic and foreign earth-rockfill dams are probed,and the value of the parameterbfalls in the range of 0.18 to 0.97.The investigation of the range of β is of value to guide the design for CSG of earth-rockfill dam.

Deformation characteristics of coarse-grained soil with various gradations

By using large scale triaxial shearing apparatus,consolidated-drained shear tests were conducted on coarse-grained soil with different gradations.In order to describe their deformation rules,three main characteristics of tangent Poisson ratio curves were summarized and the reason was revealed by dividing the movement of soil particles into two kinds: the movement of fine particles and the movement of coarse particles.Then,a volumetric strain expression and a tangent Poisson ratio expression were put forward,and two defects of widely used Duncan-Chang model were fixed.Results calculated from them agree well with test results.There are three parameters,namely L,G and F,in this new model.Parameter L reflects the dilatancy of a specimen and L=4 can be used as a criterion to estimate whether a certain kind of soil has dilatancy quality or not.Parameters G and F relate to the initial slope of tangent Poisson ratio curves,and G=F=0 indicates a special situation which happens in dense granular material of the same diameter.Influences of various gradations on volume deformation are mainly reflected in parameter L which is smaller when there are more gravels in specimens.

Influence of fines content on the anti-frost properties of coarse-grained soil

This paper aims to determine the optimal fines content of coarse-grained soil required to simultaneously achieve weaker frost susceptibility and better bearing capacity. We studied the frost susceptibility and strength properties of coarse-grained soil by means of frost heaving tests and static triaxial tests, and the results are as follows： （1） the freezing temperature of coarse-grained soil decreased gradually and then leveled off with incremental increases in the percent content of fines; （2） the fines content proved to be an important factor influencing the frost heave susceptibility and strength properties of coarse-grained soil. With incremental increases in the percent content of fines, the frost heave ratio increased gradually and the cohesion function of fines effectively enhanced the shear strength of coarse-grained soil before freeze-thaw, but the frost susceptibility of fines weakened the shear strength of coarse-grained soil after freeze-thaw; （3） with increasing numbers of freeze-thaw cycles, the shear strength of coarse-grained soil decreased and then stabilized after the ninth freeze-thaw cycle, and therefore the mechanical indexes of the ninth freeze-thaw cycle are recommended for the engi- neering design values; and （4） considering frost susceptibility and strength properties as a whole, the optimal fines content of 5% is recommended for railway sub,fade coarse-~rained soil fillings in frozen re^ions.

Comparative Study on Microstructure and Mechanical Properties of Coarse-grained WC-based Cemented Carbides Sintered with Ultrafine WC or (W+C) as Additives

The effects of ultrafine WC(WC_(UF),0.5μm) or W(1μm) and C(0.3μm)(W+C)_(UF) additives on the densification,microstructure and mechanical properties of coarse-grained cemented carbides were compared systematically.Overall,the cemented carbides with WC_(UF)/(W+C)_(UF) additives are almost fully densification to be higher than 99%,and the average grain size is kept above 2.8μm.The WC_(UF) additive assists grains to(truncated)trigonal prism shape by two dimensional(2D) growth,whereas the(W+C)_(UF) additive assists grains to rounded shape by three dimensional(3D) growth,lowers WC contiguity and increases face-centered-cubic Co.The hardness and bending strength of(75WC_(C)-15WC_(UF))-10Co are 86.6 HRA and 2 272 MPa,respectively,both higher than those of(75WC_(C)-15(W+C)_(UF))-10Co,which could be ascribed to the enhanced densification and unblemished grains.However,the fracture toughness of the(75WC_(C)-15(W+C)_(UF))-10Co is 23.5 MPa·m^(1/2),higher than that of the(75WC_(C)-15WC_(UF))-10Co due to the uniform WC-Co structure and flexible binder phase.

Experimental study on permanent deformation characteristics of coarse-grained soil under repeated dynamic loading

Practical assessment of subgrade settlement induced by train operation requires developing suitable models capable of describing permanent deformation characteristics of subgrade filling under repeated dynamic loading.In this paper,repeated load triaxial tests were performed on coarse-grained soil(CGS),and the axial permanent strain of CGS under different confining pressures and dynamic stress amplitudes was analysed.Permanent deformation behaviors of CGS were categorized based on the variation trend of permanent strain rate with accumulated permanent strain and the shakedown theory.A prediction model of permanent deformation considering stress state and number of load cycles was established,and the ranges of parameters for different types of dynamic behaviors were also divided.The results indicated that the variational trend of permanent strain rate with accumulated permanent strain can be used as a basis for classifying dynamic behaviors of CGS.The stress state(confining pressure and dynamic stress amplitude)has significant effects on the permanent strain rate.The accumulative characteristics of permanent deformation of CGS with the number of load cycles can be described by a power function,and the model parameters can reflect the influence of confining pressure and dynamic stress amplitude.The study’s results could help deepen understanding of the permanent deformation characteristics of CGS.

Experimental study of the effects of non-uniformly distributed fine soil on mechanical properties of Shenyang–Dandong Railway coarse-grained soil

The stress produced by repeated train loads decreases with increasing railway subgrade bed depth, and slightly weathered coarse particles of subgrade bed fillings can be broken at different levels under continuous load. Thus, the mass of fine soil, with a diameter of not more than 0.075 mm, is different at different depths. Fine soil is also sensitive to frost heave and thaw settlement. In order to study the effects of non-uniformly distributed fine soil on the mechanical properties of coarse-grained soil of the Shenyang-Dandong Railway, triaxial tests were conducted with three types of specimens, un- dergoing six freeze-thaw cycle numbers （0, 1, 3, 7, 9, 12） and three confining pressures （100, 200, 300 kPa）. The freezing temperature is -5 ~C and the thawing temperature is ＋15 ~C. The stress-strain behavior, static strength, resilient modulus, cohesive force and the angle of internal friction were measured for different tested specimens. As a result, the law of static strength and resilient modulus of different specimens following the increase of freeze-thaw cycles under three confining pressures is obtained. The changing law of cohesive force and friction angle of three specimens following the increase of freeze-thaw cycles is also calculated, and the different results of different specimens are also compared.

Organic fertilizer enhances soil aggregate stability by altering greenhouse soil content of iron oxide and organic carbon

Both soil organic carbon (SOC) and iron (Fe) oxide content, among other factors, drive the formation and stability of soil aggregates.However, the mechanism of these drivers in greenhouse soil fertilized with organic fertilizer is not well understood.In a 3-year field experiment, we aimed to investigate the factors which drive the stability of soil aggregates in greenhouse soil.To explore the impact of organic fertilizer on soil aggregates, we established four treatments:no fertilization (CK);inorganic fertilizer (CF);organic fertilizer (OF);and combined application of inorganic and organic fertilizers(COF).The application of organic fertilizer significantly enhanced the stability of aggregates, that is it enhanced the mean weight diameter, geometric mean diameter and aggregate content (%) of>0.25 mm aggregate fractions.OF and COF treatments increased the concentration of SOC, especially the aliphatic-C, aromatic-C and polysaccharide-C components of SOC, particularly in>0.25 mm aggregates.Organic fertilizer application significantly increased the content of free Fe(Fed), reactive Fe (Feo), and non-crystalline Fe in both bulk soil and aggregates.Furthermore, non-crystalline Fe showed a positive correlation with SOC content in both bulk soil and aggregates.Both non-crystalline Fe and SOC were significantly positively correlated with>2 mm mean weight diameter.Overall, we believe that the increase of SOC, aromatic-C, and non-crystal ine Fe concentrations in soil after the application of organic fertilizer is the reason for improving soil aggregate stability.

Long-term combined application of organic and inorganic fertilizers increases crop yield sustainability by improving soil fertility in maize-wheat cropping systems

Organic material combined with inorganic fertilizer has been shown to greatly improve crop yield and maintain soil fertility globally. However, it remains unclear if crop yield and soil fertility can be sustained in the long term under the combined application of organic and inorganic fertilizers. Three long-term field trials were conducted to investigate the effects of organic amendments on the grain sustainable yield index(SYI), soil fertility index(SFI)and nutrient balance in maize–wheat cropping systems of central and southern China during 1991–2019. Five treatments were included in the trials: 1) no fertilization(control);2) balanced mineral fertilization(NPK);3) NPK plus manure(NPKM);4) high dose of NPK plus manure(1.5NPKM);and 5) NPK plus crop straw(NPKS). Over time, the grain yields of wheat and maize showed an increasing trend in all four fertilization treatments at the Yangling(YL) and Zhengzhou(ZZ) locations, while they declined at Qiyang(QY). The grain yield in the NPKM and 1.5NPKM treatments gradually exceeded that of the NPK and NPKS treatments at the QY site. The largest SYI was recorded in the NPKM treatment across the three sites, suggesting that inorganic fertilizer combined with manure can effectively improve crop yield sustainability. Higher SYI values were recorded at the YL and ZZ sites than at the QY site, possibly because the soil was more acid at QY. The key factors affecting grain yield were soil available phosphorus(AP) and available potassium(AK) at the YL and ZZ sites, and pH and AP at the QY site.All fertilization treatments resulted in soil N and P surpluses at the three sites, but soil K surpluses were recorded only at the QY site. The SFI was greater in the 1.5NPKM, NPKM and NPKS treatments than in the NPK treatment by 13.3–40.0 and 16.4–63.6% at the YL and ZZ sites, respectively, and was significantly higher in the NPKM and 1.5NPKM treatments than in the NPK and NPKS treatments at the QY site. A significant, positive linear relationship was found between SFI and crop yield, and SYI and nutrient balance, indicating that grain yield and its sustainability significantly increased with increasing soil fertility. The apparent N, P and K balances positively affected SFI.This study suggests that the appropriate amount of manure mixed with mineral NPK fertilizer is beneficial to the development of sustainable agriculture, which effectively increases the crop yield and yield sustainability by improving soil fertility.

Effects of biological soil crusts on plant growth and nutrient dynamics in the Minqin oasis-desert ecotone,Northwest China

Biological soil crusts(BSCs)play crucial roles in improving soil fertility and promoting plants settlement and reproduction in arid areas.However,the specific effects of BSCs on growth status and nutrient accumulation of plants are still unclear in different arid areas.This study analyzed the effects of three different BSCs treatments(without crust(WC),intact crust(IC),and broken crust(BC))on the growth,inorganic nutrient absorption,and organic solute synthesis of three typical desert plants(Grubovia dasyphylla(Fisch.&C.A.Mey.)Freitag&G.Kadereit,Nitraria tangutorum Bobrov,and Caragana koraiensis Kom.)in the Minqin desert-oasis ecotone of Northwest China.Results showed that the effects of three BSCs treatments on seed emergence and survival of three plants varied with seed types.The IC treatment significantly hindered the emergence and survival of seeds,while the BC treatment was more conducive to seed emergence and survival of plants.BSCs significantly promoted the growth of three plants,but their effects on plant growth varied at different stages of the growth.Briefly,the growth of G.dasyphylla was affected by BSCs in early stage,but the effects on the growth of G.dasyphylla significantly weakened in the middle and late stages.However,the growth of N.tangutorum and C.koraiensis only showed differences at the middle and late stages,with a significant enhancement in growth.Analysis of variance showed that BSCs,plant species,growth period,and their interactions had significant effects on the biomass and root:shoot ratio of three plants.BSC significantly affected the nutrients absorption and organic solute synthesis in plants.Specifically,BSCs significantly promoted nitrogen(N)absorption in plants and increased plant adaptability in N poor desert ecosystems,but had no significant effects on phosphorus(P)absorption.The effects of BSCs on inorganic nutrient absorption and organic solute synthesis in plants varied significantly among different plant species.The results suggest that BSCs have significant effects on the growth and nutrient accumulation of desert plants,which will provide theoretical basis for exploring the effects of BSCs on desert plant diversity,biodiversity conservation,and ecosystem management measures in arid and semi-arid areas.

Model tests and numerical analysis of emergency treatment of cohesionless soil landslide with quick-setting polyurethane

Shotcrete is one of the common solutions for shallow sliding.It works by forming a protective layer with high strength and cementing the loose soil particles on the slope surface to prevent shallow sliding.However,the solidification time of conventional cement paste is long when shotcrete is used to treat cohesionless soil landslide.The idea of reinforcing slope with polyurethane solidified soil(i.e.,mixture of polyurethane and sand)was proposed.Model tests and finite element analysis were carried out to study the effectiveness of the proposed new method on the emergency treatment of cohesionless soil landslide.Surcharge loading on the crest of the slope was applied step by step until landslide was triggered so as to test and compare the stability and bearing capacity of slope models with different conditions.The simulated slope displacements were relatively close to the measured results,and the simulated slope deformation characteristics were in good agreement with the observed phenomena,which verifies the accuracy of the numerical method.Under the condition of surcharge loading on the crest of the slope,the unreinforced slope slid when the surcharge loading exceeded 30 k Pa,which presented a failure mode of local instability and collapse at the shallow layer of slope top.The reinforced slope remained stable even when the surcharge loading reached 48 k Pa.The displacement of the reinforced slope was reduced by more than 95%.Overall,this study verifies the effectiveness of polyurethane in the emergency treatment of cohesionless soil landslide and should have broad application prospects in the field of geological disasters concerning the safety of people's live.

Aerated irrigation increases tomato production by improving soil nitrogen availability

Soil nitrogen(N)is the main limiting nutrient for plant growth,which is sensitive to variations in the soil oxygen environment.To provide insights into plant N accumulation and yield under aerated and drip irrigation,a greenhouse tomato experiment was conducted with six treatments,including three fertilization types:inorganic fertilizer(NPK);organic fertilizer(OM);chemical(75%of applied N)+organic fertilizer(25%)(NPK+OM)under drip irrigation(DI)and aerated irrigation(AI)methods.Under Al,total soil carbon mineralization(C_(min))was significantly higher(by 5.7-7.0%)than under DI irrigation.C_(min)in the fertilizer treatments followed the order NPK+OM>OM>NPK under both AI and DI.Potentially mineralizable C(C_(0))and N(N_(0))was greater under AI than under DI.Gross N mineralization,gross nitrification,and NH_(4)^(+)immobilization rates were significantly higher under the AINPK treatment than the DINPK treatment by 2.58-3.27-,1.25-1.44-,and 1-1.26-fold,respectively.These findings demonstrated that AI and the addition of organic fertilizer accelerated the turnover of soil organic matter and N transformation processes,thereby enhancing N availability.Moreover,the combination of AI and organic fertilizer application was found to promote root growth(8.4-10.6%),increase the duration of the period of rapid N accumulation(ΔT),and increase the maximum N accumulation rate(V_(max)),subsequently encouraging aboveground dry matter accumulation.Consequently,the AI treatment yield was significantly greater(by 6.3-12.4%)than under the DI treatment.Further,N partial factor productivity(NPFP)and N harvest index(NHI)were greater under AI than under DI,by 6.3 to 12.4%,and 4.6 to 8.1%,respectively.The rankings of yield and NPFP remained consistent,with NPK+OM>OM>NPK under both AI and DI treatments.These results highlighted the positive impacts of AI and organic fertilizer application on soil N availability,N uptake,and overall crop yield in tomato.The optimal management measure was identified as the AINPK+OM treatment,which led to more efficient N management,better crop growth,higher yield,and more sustainable agricultural practices.

A constitutive model for cyclic densification of coarse-grained soil filler for the high-speed railway subgrade considering particle breakage

Purpose–This study aims to propose a semiempirical and semitheoretical cyclic compaction constitutive model of coarse-grained soil filler for the high-speed railway(HSR)subgrade under cyclic load.Design/methodology/approach–According to the basic framework of critical state soil mechanics and in view of the characteristics of the coarse-grained soil filler for the HSR subgrade to bear the train vibration load repeatedly for a long time,the hyperbolic empirical relationship between particle breakage and plastic work was derived.Considering the influence of cyclic vibration time and stress ratio,the particle breakage correction function of coarse-grained soil filler for the HSR subgrade under cyclic load was proposed.According to the classical theory of plastic mechanics,the shearing dilatation equation of the coarse-grained soil filler for the HSR subgrade considering particle breakage was modified and obtained.A semiempirical and semitheoretical cyclic compaction constitutive model of coarse-grained soil filler for the HSR subgrade under cyclic load was further established.The backward Euler method was used to discretize the constitutive equation,build a numerical algorithm of“elastic prediction and plastic modification”and make a secondary development of the program to solve the cyclic compaction model.Findings–Through the comparison with the result of laboratory triaxial test under the cyclic loading of coarse-grained soil filler for the HSR subgrade,the accuracy and applicability of the cyclic compaction model were verified.Results show that the model can accurately predict the cumulative deformation characteristics of coarse-grained soil filler for the HSR subgrade under the train vibration loading repeatedly for a long time.It considers the effects of particle breakage and stress ratio,which can be used to calculate and analyze the stress and deformation evolution law of the subgrade structure for HSR.

coarse-grained CFD-DEM方法在不同流态流化床中的模拟验证

传统CFD-DEM方法的计算量随着系统内颗粒数目的增加而显著增加,coarse-grained CFD-DEM(粗颗粒)方法将若干个真实颗粒打包成虚拟颗粒从而显著减小系统计算量。在coarse-grained CFD-DEM方法进行应用之前,对其进行广泛的验证是有必要的。采用coarse-grained CFD-DEM方法模拟得到不同流态流化床的气固流动特征(固含率、压降、颗粒速度等),与传统CFD-DEM和实验测量吻合较好。另外,系统的计算效率随着粗颗粒放大系数的增加显著提升。研究表明,粗颗粒方法能够以较小的计算精度损失而使计算速度大幅提升,能够适用于大尺度稠密气固流动系统的模拟。

Coarse-grained Simulations of Chemical Oscillation in Lattice Brusselator System

The oscillation behavior of a two-dimension lattice-gas Brusselator model was investigated. We have adopted a coarse-grained kinetic Monte Carlo （CG-KMC） procedure, where m×m microscopic lattice sites are grouped together to form a CG cell, upon which CG processes take place with well-defined CG rates. Such a CG approach almost fails if the CG rates are obtained by a simple local mean field （s-LMF） approximation, due to the ignorance of correlation among adjcent cells resulting fl＇om the trimolecular reaction in this nonlinear system. By proper incorporating such boundary effects, thus introduce the so-cMled b-LMF CG approach. Extensive numerical simulations demonstrate that the b-LMF method can reproduce the oscillation behavior of the system quite well, given that the diffusion constant is not too small. In addition, the deviation from the KMC results reaches a nearly zero minimum level at an intermediate cell size, which lies in between the effective diffusion length and the minimal size required to sustain a well-defined temporal oscillation.

EFFECT OF Zr ADDITION TO Ti-KILLED STEEL ON INCLUSION FORMATION AND MICROSTRUCTURAL EVOLUTION IN WELDING INDUCED COARSE-GRAINED HEAT AFFECTED ZONE

Effects of Zirconium on the chemical component and size distribution of Ti-bearing inclusions, favored the grain refinement of the welding reduced, coarse-grained heat affected zone （CGHAZ） with enhanced impact toughness in Ti-killed steels, which were examined based on experimental observations and thermodynamic calculations. It indicated that the chemical constituents of inclusions gradually varied from the TiO oxide to the Ti-O＋Zr-O compound oxide and a single phase of the ZrO2 oxide, as the Zr content increased from zero to 0.0100%. A trace of Zr （0.0030%-0.0080%, depending on the oxygen content in liquid steel） provided a large amount of nucleating core for Ti oxide because of the larger specific density of ZrO2 oxide, and produced a small size distribution of the inclusions favorable for acicular ferrite transformation with a high nucleation rate in the CGHAZ, and a high volume fraction of acicular ferrite was obtained in the CGHAZ, with enhanced impact toughness. Otherwise, a high content of Zr （-0.0100%） produced a single phase Zr02, which was impotent to nucleate acicular ferrite, and a microstructure composed of ferrite side plate and grain boundary ferrite developed in the CGHAZ. The experimental results were confirmed by thermodynamic calculations.

New Evidence for Hydrothermal Sedimentary Genesis of the Ni-Mo Deposits in Black Rock Series of the Basal Cambrian, Guizhou Province: Discovery of Coarse-Grained Limestones and its Geochemical Characteristics

The molybdenum-nickel deposits in Shuidong District of Nayong County （Guizhou Province, Southwest China） are found mainly in black shale series of Lower Cambrian Niutitang Formation, which is another Mo-Ni-rich region besides Zunyi District （Guizhou province）. Our systematic study on the Mo-Ni deposits in Tangjiaba of Nayong reveals that layered coarse-grained limestones, spherical beaded limestones concretions are hosted at the lower seam of the Mo-Ni deposits. Its strong negative carbon isotope anomaly （the carbon isotope value of the coarse-grained limestones varies from -2.148‰ to 8.223‰） is similar to that in the modern submarine black smoker chimney. The carbon in the coarse-grained limestones from black rock series of Nayong County might be deep source inorganic carbon. The seams, coarse-grained limestones, ore-bearing coarse-grained limestones and the roof and floor of the deposits are characterized by co-variation on the trace element spider diagram, showing good homology. The extraordinary enrichment of Ag, As and Sb resembles hydrothermal sedimentation. Pro-Earth＇s core elements Se is strongly enriched in Ni-Mo ore-bearing coarse-grained limestones. The ore-bearing rock series has an extremely low Th/U value （0.012-0.19）; in the logU-logTh Cartesian Coordinates, the samples of the roof and floor of the deposits and ore-bearing coarse-grained limestones are found in the East Pacific tise; and the samples of coarse-grained limestones are found between the paleo-hydrothermal dedimentary area and the East Pacific tise. The chondrite-normalized rare earth element patterns of the Ni-Mo deposits show LREE enrichment, Ce negative anomaly, and Eu negative anomaly （which is supposed to be influenced by the deep magmatic processes in an extensional environment） resembles the rare earth element distribution patterns of the fluid and its sediments in modern submarine hydrothermal system. It proves that coarse-grained limestones is characterized by typical hydrothermal limestones, being closely related with the genesis of Mo-Ni deposits in Nayong County, which provides new evidence for hydrothermal sedimentary genesis of Mo-Ni deposit and negative carbon anomaly in the basal Cambrian on a global scale.

Coarse-Grained Free-Energy Simulations of Conformational State Transitions in an Adenosine 5′-Triphosphate-binding Cassette Exporter

ATP-binding cassette exporters transport many substrates out of cellular membranes via alternating between inward-facing and outward-facing conformations. Despite extensive research efforts over the past decades, understanding of the molecular mechanism remains elusive. As these large-scale conformational movements are global and collective, we have previously performed extensive coarse-grained molecular dynamics simulations of the potential of mean force along the conformational transition pathway [J. Phys. Chem. B 119, 1295(2015)]. However, the occluded conformational state, in which both the internal and external gate are closed, was not determined in the calculated free energy profile. In this work, we extend the above methods to the calculation of the free energy profile along the reaction coordinate, d1-d2, which are the COM distances between the two sides of the internal(d1)and the external gate(d2). The potential of mean force is thus obtained to identify the transition pathway, along which several outward-facing, inward-facing, and occluded state structures are predicted in good agreement with structural experiments. Our coarse-grained molecular dynamics free-energy simulations demonstrate that the internal gate is closed before the external gate is open during the inward-facing to outward-facing transition and vice versa during the inward-facing to outward-facing transition. Our results capture the unidirectional feature of substrate translocation via the exporter, which is functionally important in biology. This finding is different from the previous result, in which both the internal and external gates are open reported in an X-ray experiment [Proc. Natl. Acad. Sci. USA 104,19005(2007)]. Our study sheds light on the molecular mechanism of the state transitions in an ATP-binding cassette exporter.

Modeling biomembranes and red blood cells by coarse-grained particle methods

In this work, the previously developed coarse-grained （CG） particle models for biomembranes and red blood cells （RBCs） are reviewed, and the advantages of the CG particle methods over the continuum and atomistic simulations for modeling biological phenomena are discussed. CG particle models can largely increase the length scale and time scale of atomistic simulations by eliminating the fast degrees of freedom while preserving the mesoscopic structures and properties of the simulated system. Moreover, CG particle models can be used to capture the microstructural alternations in diseased RBCs and simulate the topological changes of biomembranes and RBCs, which are the major challenges to the typical continuum representations of membranes and RBCs. The power and versatility of CG particle methods are demonstrated：through simulating the dynamical processes mvolving significant topological .changes e.g. lipid self-assembly vesicle fusion and membrane budding.