This paper reports a classical molecular dynamics study of the potential of mean forces(PMFs),association constants,microstructures K^+-Cl^- ion pair in supercritical fluids.The constrained MD method is used to derive...This paper reports a classical molecular dynamics study of the potential of mean forces(PMFs),association constants,microstructures K^+-Cl^- ion pair in supercritical fluids.The constrained MD method is used to derive the PMFs of K^+-Cl^- ion pair from 673 to 1273 K in low-density water(0.10-0.60 g/cm).The PMF results show that the contact ion-pair(CIP) state is the one most energetically favored for a K^+-Cl^- ion pair.The association constants of the K^+-Cl^- ion pair are calculated from the PMFs,indicating that the K^+-Cl^- ion pair is thermodynamically stable.It gets more stable as T increases or water density decreases.The microstructures of the K^+-Cl^- ion pair in the CIP and solvent-shared ion-pair states are characterized in detail.Moreover,we explore the structures and stabilities of the KCl-Au(I)/Cu(I) complexes by using quantum mechanical calculations.The results reveal that these complexes can remain stable for T up to1273 K,which indicates that KCl may act as a ligand complexing ore-forming metals in hydrothermal fluids.展开更多
Bauxite deposits are studied because of their economic value and because they play an important role in the study of paleoclimate and paleogeography of continents. They provide a rare record of the weathering and evol...Bauxite deposits are studied because of their economic value and because they play an important role in the study of paleoclimate and paleogeography of continents. They provide a rare record of the weathering and evolution of continental surfaces. Geomicrobiological analysis makes it possible to verify that microorganisms have played a critical role during the formation of bauxite with the possibility already intimated in previous studies. Ambient temperature, abundance of water, organic carbon and bioavailable iron and other metal substrates provide a suitable environment for microbes to inhabit. Thiobacillus, Leptospirilum, Thermophilic bacteria and Heterotrophs have been shown to be able to oxidize ferrous iron and to reduce sulfate-generating sulfuric acid, which can accelerate the weathering of aluminosilicates and precipitation of iron oxyhydroxides. Microorganisms referred to the genus Bacillus can mediate the release of alkaline metals. Although the dissimilatory iron-reducing and sulfate-reducing bacteria in bauxites have not yet been identified, some recorded authigenic carbonates and ＂bacteriopyrites＂ that appear to be unique in morphology and grain size might record microbial activity. Typical bauxite minerals such as gibbsite, kaolinite, covellite, galena, pyrite, zircon, calcium plagioclase, orthoclase, and albite have been investigated as part of an analysis of microbial mediation. The paleoecology of such bauxitic microorganisms inhabiting continental （sub） surfaces, revealed through geomicrobiological analysis, will add a further dimension to paleoclimatic and paleoenvironmental studies.展开更多
Magmatic-hydrothermal processes play an important role in the transport, enrichment, and mineralization of cesium. In this study, classical molecular dynamics simulations were performed to investigate the properties o...Magmatic-hydrothermal processes play an important role in the transport, enrichment, and mineralization of cesium. In this study, classical molecular dynamics simulations were performed to investigate the properties of Cs-Cl and Cs-F ion pairs in hydrothermal fluids. The association constants(log_(10)K_(A)(m)) under a wide range of temperature(i.e. 298–1273 K) and fluid density(i.e. 0.1–1.0 g/cm^(3)) were derived from the potential of mean force(PMF) curves. The results indicate that CsCl and Cs-F ion pairs have similar stabilities. This is different from other alkali metal cations(e.g., Li^(+), Na^(+), and K^(+)), which prefer binding with F over Cl. The stabilities of Cs-Cl and Cs-F ion pairs increase with increasing temperature(except for the fluid density ≤ 0.1 g/cm^(3)) or decreasing fluid density, which is similar to other alkali halide ion pairs. Comparisons among the stabilities of CsCl/F and other alkali halide ion pairs indicate that the Li–F ion pair has the highest stability in hydrothermal fluids.展开更多
Mineral resources are essential to prosperity and security of modern societies.How mineral resources can guar-antee sustainable development of economy in countries,especially those developing countries,has long been a...Mineral resources are essential to prosperity and security of modern societies.How mineral resources can guar-antee sustainable development of economy in countries,especially those developing countries,has long been a focus of attention of international communities.This paper provides a comprehensive summary for major ad-vance of the research on mineral resources in past decades,and proposes some key issues regarding ore-forming mechanism,exploration and utilization of major and critical mineral resources.On the basis of these aspects,we also identify four priority science issues to be addressed in the future,including(1)mechanism of both metal circulation and extremely high concentration,(2)theories and technologies of prospecting deep-earth resources,(3)investigation of mineral resources in seafloor and polar regions,and(4)efficient,clean and recycling utiliza-tion of mineral resources.It can be expected that new advances in these four issues would tremendously promote the innovation of mineral resource science,and provide scientific and technologic support to meet the demand of mineral resources for human activities and the harmonious development of both mineral-resource exploration and ecological restoration.展开更多
Beryllium(Be)is one of the unsubstitutable key metals in strategic emerging industries and national defense industries,mainly originating from volcanogenic Be deposits.Thus,volcanogenic Be deposits have become importa...Beryllium(Be)is one of the unsubstitutable key metals in strategic emerging industries and national defense industries,mainly originating from volcanogenic Be deposits.Thus,volcanogenic Be deposits have become important research objects of key metal deposits,with a focus on their occurrence,metallogenic mechanism,and resource distribution.In the southeast coast of China,the Late Mesozoic volcanic intrusive complex has a good Be metallogenic background,and strong Be mineralization occurs in some areas.Field geological investigation and analyses of samples from Southeast Zhejiang as well as Northeast and Southeast Fujian indicate that Be mineralization in the southeast coast of China is closely related to the hydrothermal processes in the volcanic intrusive complex.In Southeast Zhejiang,Be ore in the Qingtian area mainly occurs in granite porphyry,with the Be content reaching 939 ppm,while strong Be mineralization from Zhangji rhyolite porphyry in the Pingyang area contains up to 11400 ppm Be.In Xiapu County,Northeastern Fujian,the Dawan Be deposit is characterized by constituents of helvite and beryl.In Pinghe County,Southeastern Fujian,the Fulishi Be ore is a quartz vein beryl-type ore.These results suggest that the volcanic intrusive complex area in the southeast coast of China has a wide range of Be mineralization and better Be metallogenic potential,and it is expected to become an important Be metallogenic belt in China.Thus,we should thoroughly investigate the Be resources of granite porphyry,rhyolite porphyry,quartz porphyry,and quartz vein in this volcanic rock area,which can provide a theoretical basis for the exploration and guiding prospecting of volcanic intrusive complex Be deposits.展开更多
As a dominant components in continental crust,granite is certainly the key target to investigate the crustal evolution, and more economically,to explore the mineral resources. With the improvement of our analytical ap...As a dominant components in continental crust,granite is certainly the key target to investigate the crustal evolution, and more economically,to explore the mineral resources. With the improvement of our analytical approaches at dif- ferent scales,significant advances have been made in the origin of granites and associated mineralization in China. This is mainly focused on the following three aspects:(1)the geochemical differentiation of granitic melts during their production by partial melting and emplacement by fractional crystallization,(2)the growth and reworking of crustal rocks at convergent plate boundaries,and (3)the concentration of metallogenic elements and eventually ore deposition in the crust.展开更多
Eight Mesozoic sub-volcanic and intrusive rocks in the Lishui Basin have been selected for zircon U-Pb dating and Lu-Hf isotopic analysis. The Laohutou, Datongshan,Daweizhuang, Yeshanao, Yanwaqiao, Xibeishan, Changsha...Eight Mesozoic sub-volcanic and intrusive rocks in the Lishui Basin have been selected for zircon U-Pb dating and Lu-Hf isotopic analysis. The Laohutou, Datongshan,Daweizhuang, Yeshanao, Yanwaqiao, Xibeishan, Changshantou and Jianshan porphyrites yield concordant early Cretaceous ages of 130.5 ± 1.6 Ma, 136.0 ± 3.4 Ma, 132.7 ±2.7 Ma, 127.0 ± 1.9 Ma, 129.4 ± 1.7 Ma, 133.2 ± 2.1 Ma,131.1 ± 2.3 Ma and 127.4 ± 1.8 Ma, respectively. Zircon eHf(t) values for these rocks range from-3.54 to-9.11, mostly between-3.54 and-5.93, suggesting sources similar to those for coeval igneous rocks in other volcanic basins along the middle and lower reaches of Yangtze River. Considering the geochemical characteristics of coeval magmatic rocks in the middle and lower reaches of Yangtze River and its adjacent areas, this paper proposes a model of slab rollback to explain the Mesozoic magmatism in the east-central part of China continent. In the middle-late Jurassic to early Cretaceous(170–135 Ma), the Pacific plate started to subduct beneath the Eurasian continent, producing a compressive tectonic setting,and magmatism progressed from coast to the inland. The magmas of this period were derived mostly from partial melting of ancient crust. After *135 Ma, the subduction weakened, and the rollback of the subducted Pacific plate produced an extensional environment. This led to the formation of volcanic basins, the partial melting of enriched mantle sources and less ancient crust, and the intrusion of voluminous intermediate-mafic igneous rocks.展开更多
The Dashuigou Te deposit is a unique independent one found in the world, and hosted in the plagioclase amphibolite. The upper intercept age of single zircon from the amphibolite can be considered to be the crystalliza...The Dashuigou Te deposit is a unique independent one found in the world, and hosted in the plagioclase amphibolite. The upper intercept age of single zircon from the amphibolite can be considered to be the crystallization age of the source-rock of the amphibolite (tholeiitic basalt), while the lower intercept is nearly consistent with the time of the tectono-thermal event.展开更多
基金National Science Foundation of China(Nos.41222015,41273074,41425009,and 41572027)Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(the second phase)+1 种基金the Foundation for the Author of National Excellent Doctoral Dissertation of P.R.China (No.201228)Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University
文摘This paper reports a classical molecular dynamics study of the potential of mean forces(PMFs),association constants,microstructures K^+-Cl^- ion pair in supercritical fluids.The constrained MD method is used to derive the PMFs of K^+-Cl^- ion pair from 673 to 1273 K in low-density water(0.10-0.60 g/cm).The PMF results show that the contact ion-pair(CIP) state is the one most energetically favored for a K^+-Cl^- ion pair.The association constants of the K^+-Cl^- ion pair are calculated from the PMFs,indicating that the K^+-Cl^- ion pair is thermodynamically stable.It gets more stable as T increases or water density decreases.The microstructures of the K^+-Cl^- ion pair in the CIP and solvent-shared ion-pair states are characterized in detail.Moreover,we explore the structures and stabilities of the KCl-Au(I)/Cu(I) complexes by using quantum mechanical calculations.The results reveal that these complexes can remain stable for T up to1273 K,which indicates that KCl may act as a ligand complexing ore-forming metals in hydrothermal fluids.
基金supported by the Hong Kong University General Research Fund HKU703008P on‘Planetary Evolution of Ferric Iron Metabolism
文摘Bauxite deposits are studied because of their economic value and because they play an important role in the study of paleoclimate and paleogeography of continents. They provide a rare record of the weathering and evolution of continental surfaces. Geomicrobiological analysis makes it possible to verify that microorganisms have played a critical role during the formation of bauxite with the possibility already intimated in previous studies. Ambient temperature, abundance of water, organic carbon and bioavailable iron and other metal substrates provide a suitable environment for microbes to inhabit. Thiobacillus, Leptospirilum, Thermophilic bacteria and Heterotrophs have been shown to be able to oxidize ferrous iron and to reduce sulfate-generating sulfuric acid, which can accelerate the weathering of aluminosilicates and precipitation of iron oxyhydroxides. Microorganisms referred to the genus Bacillus can mediate the release of alkaline metals. Although the dissimilatory iron-reducing and sulfate-reducing bacteria in bauxites have not yet been identified, some recorded authigenic carbonates and ＂bacteriopyrites＂ that appear to be unique in morphology and grain size might record microbial activity. Typical bauxite minerals such as gibbsite, kaolinite, covellite, galena, pyrite, zircon, calcium plagioclase, orthoclase, and albite have been investigated as part of an analysis of microbial mediation. The paleoecology of such bauxitic microorganisms inhabiting continental （sub） surfaces, revealed through geomicrobiological analysis, will add a further dimension to paleoclimatic and paleoenvironmental studies.
基金supported by the National Natural Science Foundation of China (Nos 92062213,91855209,42125202 and 41872041)the financial support from the State Key Laboratory for Mineral Deposits Research at Nanjing University。
文摘Magmatic-hydrothermal processes play an important role in the transport, enrichment, and mineralization of cesium. In this study, classical molecular dynamics simulations were performed to investigate the properties of Cs-Cl and Cs-F ion pairs in hydrothermal fluids. The association constants(log_(10)K_(A)(m)) under a wide range of temperature(i.e. 298–1273 K) and fluid density(i.e. 0.1–1.0 g/cm^(3)) were derived from the potential of mean force(PMF) curves. The results indicate that CsCl and Cs-F ion pairs have similar stabilities. This is different from other alkali metal cations(e.g., Li^(+), Na^(+), and K^(+)), which prefer binding with F over Cl. The stabilities of Cs-Cl and Cs-F ion pairs increase with increasing temperature(except for the fluid density ≤ 0.1 g/cm^(3)) or decreasing fluid density, which is similar to other alkali halide ion pairs. Comparisons among the stabilities of CsCl/F and other alkali halide ion pairs indicate that the Li–F ion pair has the highest stability in hydrothermal fluids.
基金This work was supported by the National Natural Science Foundation of China(Grant No.L1924041)Research Project on the Discipline Development Strategy of Academic Divisions of the Chinese Academy of Sciences(Grant No.XK2019DXC006).
文摘Mineral resources are essential to prosperity and security of modern societies.How mineral resources can guar-antee sustainable development of economy in countries,especially those developing countries,has long been a focus of attention of international communities.This paper provides a comprehensive summary for major ad-vance of the research on mineral resources in past decades,and proposes some key issues regarding ore-forming mechanism,exploration and utilization of major and critical mineral resources.On the basis of these aspects,we also identify four priority science issues to be addressed in the future,including(1)mechanism of both metal circulation and extremely high concentration,(2)theories and technologies of prospecting deep-earth resources,(3)investigation of mineral resources in seafloor and polar regions,and(4)efficient,clean and recycling utiliza-tion of mineral resources.It can be expected that new advances in these four issues would tremendously promote the innovation of mineral resource science,and provide scientific and technologic support to meet the demand of mineral resources for human activities and the harmonious development of both mineral-resource exploration and ecological restoration.
基金supported by the Major Research Plan of the National Natural Science Foundation of China(Grant No.92062212)the Key Deployment Project of Institute of Geology and Geophysics,Chinese Academy of Sciences(Grant No.IGGCAS-201902)。
文摘Beryllium(Be)is one of the unsubstitutable key metals in strategic emerging industries and national defense industries,mainly originating from volcanogenic Be deposits.Thus,volcanogenic Be deposits have become important research objects of key metal deposits,with a focus on their occurrence,metallogenic mechanism,and resource distribution.In the southeast coast of China,the Late Mesozoic volcanic intrusive complex has a good Be metallogenic background,and strong Be mineralization occurs in some areas.Field geological investigation and analyses of samples from Southeast Zhejiang as well as Northeast and Southeast Fujian indicate that Be mineralization in the southeast coast of China is closely related to the hydrothermal processes in the volcanic intrusive complex.In Southeast Zhejiang,Be ore in the Qingtian area mainly occurs in granite porphyry,with the Be content reaching 939 ppm,while strong Be mineralization from Zhangji rhyolite porphyry in the Pingyang area contains up to 11400 ppm Be.In Xiapu County,Northeastern Fujian,the Dawan Be deposit is characterized by constituents of helvite and beryl.In Pinghe County,Southeastern Fujian,the Fulishi Be ore is a quartz vein beryl-type ore.These results suggest that the volcanic intrusive complex area in the southeast coast of China has a wide range of Be mineralization and better Be metallogenic potential,and it is expected to become an important Be metallogenic belt in China.Thus,we should thoroughly investigate the Be resources of granite porphyry,rhyolite porphyry,quartz porphyry,and quartz vein in this volcanic rock area,which can provide a theoretical basis for the exploration and guiding prospecting of volcanic intrusive complex Be deposits.
文摘As a dominant components in continental crust,granite is certainly the key target to investigate the crustal evolution, and more economically,to explore the mineral resources. With the improvement of our analytical approaches at dif- ferent scales,significant advances have been made in the origin of granites and associated mineralization in China. This is mainly focused on the following three aspects:(1)the geochemical differentiation of granitic melts during their production by partial melting and emplacement by fractional crystallization,(2)the growth and reworking of crustal rocks at convergent plate boundaries,and (3)the concentration of metallogenic elements and eventually ore deposition in the crust.
基金supported by National Natural Science Foundation of China (41102123, 41330208)a Grant (1212011120864) from China Geological Survey
文摘Eight Mesozoic sub-volcanic and intrusive rocks in the Lishui Basin have been selected for zircon U-Pb dating and Lu-Hf isotopic analysis. The Laohutou, Datongshan,Daweizhuang, Yeshanao, Yanwaqiao, Xibeishan, Changshantou and Jianshan porphyrites yield concordant early Cretaceous ages of 130.5 ± 1.6 Ma, 136.0 ± 3.4 Ma, 132.7 ±2.7 Ma, 127.0 ± 1.9 Ma, 129.4 ± 1.7 Ma, 133.2 ± 2.1 Ma,131.1 ± 2.3 Ma and 127.4 ± 1.8 Ma, respectively. Zircon eHf(t) values for these rocks range from-3.54 to-9.11, mostly between-3.54 and-5.93, suggesting sources similar to those for coeval igneous rocks in other volcanic basins along the middle and lower reaches of Yangtze River. Considering the geochemical characteristics of coeval magmatic rocks in the middle and lower reaches of Yangtze River and its adjacent areas, this paper proposes a model of slab rollback to explain the Mesozoic magmatism in the east-central part of China continent. In the middle-late Jurassic to early Cretaceous(170–135 Ma), the Pacific plate started to subduct beneath the Eurasian continent, producing a compressive tectonic setting,and magmatism progressed from coast to the inland. The magmas of this period were derived mostly from partial melting of ancient crust. After *135 Ma, the subduction weakened, and the rollback of the subducted Pacific plate produced an extensional environment. This led to the formation of volcanic basins, the partial melting of enriched mantle sources and less ancient crust, and the intrusion of voluminous intermediate-mafic igneous rocks.
文摘The Dashuigou Te deposit is a unique independent one found in the world, and hosted in the plagioclase amphibolite. The upper intercept age of single zircon from the amphibolite can be considered to be the crystallization age of the source-rock of the amphibolite (tholeiitic basalt), while the lower intercept is nearly consistent with the time of the tectono-thermal event.
