An Interatomic Potential Model for H2O: Applications to Water and Ice Polymorphs

Abstract

A new interatomic potential model for H₂O which consists of 2-body central (O-H, O-O and H-H) and 3-body teams and does not contain artificial constraints on the motions of oxygen and hydrogen atoms is proposed. The interatomic potential function parameters were determined empirically so as to reproduce the fundamental and essential features of water and ice Ih using molecular dynamics (MD) methods.

We carried out the MD simulations of water, and find the Ice Ih, Ice II and Ice IX using this potential model, in structures and physical properties are in agreement with the experimental results except for the compressibilities of both water and ice Ih. We expect that, by refining this model, we can apply this model to problems involving the reaction of water molecules with other components.     

Winter limnology: a comparison of physical,chemical and biological characteristics in two temperate lakes during ice cover

The winter dynamics of several chemical, physical, and biological variables of a shallow, polymictic lake (Opinicon) are compared to those of a deep, nearby dimictic lake (Upper Rock) during ice cover (January to early April) in 1990 and 1991. Both lakes were weakly inversely thermally stratified. Dissolved oxygen concentration was at saturation (11–15 mg l⁻¹) in the top 3 m layer, but declined to near anoxic levels near the sediments. Dissolved oxygen concentrations in the deep lake were at saturation in most of the water column and approached anoxic levels near the sediments only. Nutrient concentrations in both lakes were fairly high, and similar in both lakes during ice cover. Total phosphorus concentrations generally ranged between 10–20 μg l⁻¹, NH₄-N between 16–100 μg l⁻¹, and DSi between 0.9–1.9 mg l⁻¹; these concentrations fell within summer ranges. NO₃-N concentrations were between 51–135 μg l⁻¹ during ice cover, but occurred at trace concentrations (<0.002 μg l⁻¹) during the summer. The winter phytoplankton community of both lakes was dominated by flagellates (cryptophytes, chrysophytes) and occasionally diatoms. Dinoflagellates, Cyanobacteria and green algae were poorly represented. Cryptophytes often occurred in fairly high proportions (20–80%) throughout the water column, whereas chrysophytes were more abundant just beneath the ice. Zooplankton population densities were extremely low during ice cover (compared to maximum densities measured in spring or summer) in both lakes, and were comprised largely of copepods.     

Brine Assemblages of Ultrasmall Microbial Cells within the Ice Cover of Lake Vida,Antarctica

The anoxic and freezing brine that permeates Lake Vida''s perennial ice below 16 m contains an abundance of very small (≤0.2-μm) particles mixed with a less abundant population of microbial cells ranging from >0.2 to 1.5 μm in length. Fluorescent DNA staining, electron microscopy (EM) observations, elemental analysis, and extraction of high-molecular-weight genomic DNA indicated that a significant portion of these ultrasmall particles are cells. A continuous electron-dense layer surrounding a less electron-dense region was observed by EM, indicating the presence of a biological membrane surrounding a cytoplasm. The ultrasmall cells are 0.192 ± 0.065 μm, with morphology characteristic of coccoid and diplococcic bacterial cells, often surrounded by iron-rich capsular structures. EM observations also detected the presence of smaller unidentified nanoparticles of 0.020 to 0.140 μm among the brine cells. A 16S rRNA gene clone library from the brine 0.1- to 0.2-μm-size fraction revealed a relatively low-diversity assemblage of Bacteria sequences distinct from the previously reported >0.2-μm-cell-size Lake Vida brine assemblage. The brine 0.1- to 0.2-μm-size fraction was dominated by the Proteobacteria-affiliated genera Herbaspirillum, Pseudoalteromonas, and Marinobacter. Cultivation efforts of the 0.1- to 0.2-μm-size fraction led to the isolation of Actinobacteria-affiliated genera Microbacterium and Kocuria. Based on phylogenetic relatedness and microscopic observations, we hypothesize that the ultrasmall cells in Lake Vida brine are ultramicrocells that are likely in a reduced size state as a result of environmental stress or life cycle-related conditions.     

Properties of a Novel Extracellular Cell-free Ice Nuclei from Ice-nucleating Pseudomonas antarctica IN-74

Some ice-nucleating bacterial strains, including Pantoea ananatis (Erwinia uredovora), Pseudomonas fluorescens, and Pseudomonas syringae isolates, were examined for the ability to shed ice nuclei into the growth medium. A novel ice-nucleating bacterium, Pseudomonas antarctica IN-74, was isolated from Ross Island, Antarctica. Cell-free ice nuclei from P. antarctica IN-74 were different from the conventional cell-free ice nuclei and showed a unique characterization. Cell-free ice nuclei were purified by centrifugation, filtration (0.45 μm), ultrafiltration, and gel filtration. In an ice-nucleating medium in 1 liter of cell culture, maximum growth was obtained with the production of 1.9 mg of cell-free ice nuclei. Ice nucleation activity in these cell-free ice nuclei preparations was extremely sensitive to pH. It was demonstrated that the components of cell-free ice nuclei were protein (33%), saccharide (12%), and lipid (55%), indicating that cell-free ice nuclei were lipoglycoproteins. Also, carbohydrate and lipid stains showed that cell-free ice nuclei contained both carbohydrate and lipid moieties.     

Hydrology and water balance of Lake Peipsi

Lake Peipsi is a large (3558 km²) but shallow (up to 15.3 m deep) tripartite waterbody hydrologically investigated already since the 19th century. Surface discharge by rivers accounts for more than 80% of its water balance. The residental time of water is about two years in the whole lake but several times less in its shallower southern parts receiving the biggest rivers. The annual water regime is characterized by the highest water in spring, the average amplitude of yearly level fluctuations being 1.15 m. There are known long-term hydrological cycles of 80–90, about 22, 9–11, and even fewer years. Several temporary wind-dependent circular currents exist in the subsurface layers. Alternating transitional currents occur in the narrowest part of the lake. Five different periods are distinguishable in the annual thermic cycle. The duration of the stable ice cover is up to five months (December-April) in the shallower parts but a shorter time in the centre of the lake. The maximum surface temperature in July usually reaches 21–22°C in the open regions but considerably higher (up to 27–28°C in some years) on shallows. The unstable summer stratification is often disturbed by waves and currents. Biological summer, with surface temperatures over 10°C, lasts on an average 134 days.     

彩叶地被植物在南京园林绿地中的应用

简要阐述了彩叶地被植物的概念、分类以及南京园林绿地中应用的常见种类、应用原则,提出了彩叶地被植物在园林景观中林下、林缘、疏林、水景、边坡、道路、空旷地及花境中的应用形式,供园林绿化者参考。     

磷模型在千岛湖水体污染预测中的应用研究

运用国际上通用的多个经验统计磷模型预测千岛湖目前的磷浓度水平,其中第6个模型最适合用于千岛湖的预测预报．利用该模型预测了磷负荷量分别减少1/4、1/2、3/4情况下,千岛湖水体中总磷浓度的响应．同时针对千岛湖营养水平控制的短、长期目标,利用模型计算出了所允许的总磷负荷量及入湖磷浓度．     

Microbial Phototrophic, Heterotrophic, and Diazotrophic Activities Associated with Aggregates in the Permanent Ice Cover of Lake Bonney, Antarctica

Abstract The McMurdo Dry Valley lakes, Antarctica, one of the Earth's southernmost ecosystems containing liquid water, harbor some of the most environmentally extreme (cold, nutrient-deprived) conditions on the planet. Lake Bonney has a permanent ice cover that supports a unique microbial habitat, provided by soil particles blown onto the lake surface from the surrounding, ice-free valley floor. During continuous sunlight summers (Nov.-Feb.), the dark soil particles are heated by solar radiation and melt their way into the ice matrix. Layers and patches of aggregates and liquid water are formed. Aggregates contain a complex cyanobacterial-bacterial community, concurrently conducting photosynthesis (CO2 fixation), nitrogen (N2) fixation, decomposition, and biogeochemical zonation needed to complete essential nutrient cycles. Aggregate-associated CO2- and N2-fixation rates were low and confined to liquid water (i.e., no detectable activities in the ice phase). CO2 fixation was mediated by cyanobacteria; both cyanobacteria and eubacteria appeared responsible for N2 fixation. CO2 fixation was stimulated primarily by nitrogen (NO3-), but also by phosphorus (PO43-). PO43- and iron (FeCl3 + EDTA) enrichment stimulated of N2 fixation. Microautoradiographic and physiological studies indicate a morphologically and metabolically diverse microbial community, exhibiting different cell-specific photosynthetic and heterotrophic activities. The microbial community is involved in physical (particle aggregation) and chemical (establishing redox gradients) modification of a nutrient- and organic matter-enriched microbial "oasis," embedded in the desertlike (i.e., nutrient depleted) lake ice cover. Aggregate-associated production and nutrient cycling represent microbial self-sustenance in a microenvironment supporting "life at the edge," as it is known on Earth.     

Regression Techniques for Examining Land Use/Cover Change: A Case Study of a Mediterranean Landscape

In many areas of the northern Mediterranean Basin the abundance of forest and scrubland vegetation is increasing, commensurate with decreases in agricultural land use(s). Much of the land use/cover change (LUCC) in this region is associated with the marginalization of traditional agricultural practices due to ongoing socioeconomic shifts and subsequent ecological change. Regression-based models of LUCC have two purposes: (i) to aid explanation of the processes driving change and/or (ii) spatial projection of the changes themselves. The independent variables contained in the single ‘best’ regression model (that is, that which minimizes variation in the dependent variable) cannot be inferred as providing the strongest causal relationship with the dependent variable. Here, we examine the utility of hierarchical partitioning and multinomial regression models for, respectively, explanation and prediction of LUCC in EU Special Protection Area 56, ‘Encinares del río Alberche y Cofio’ (SPA 56) near Madrid, Spain. Hierarchical partitioning estimates the contribution of regression model variables, both independently and in conjunction with other variables in a model, to the total variance explained by that model and is a tool to isolate important causal variables. By using hierarchical partitioning we find that the combined effects of factors driving land cover transitions varies with land cover classification, with a coarser classification reducing explained variance in LUCC. We use multinomial logistic regression models solely for projecting change, finding that accuracies of maps produced vary by land cover classification and are influenced by differing spatial resolutions of socioeconomic and biophysical data. When examining LUCC in human-dominated landscapes such as those of the Mediterranean Basin, the availability and analysis of spatial data at scales that match causal processes is vital to the performance of the statistical modelling techniques used here.     

南京城市绿地地被植物应用的现状与建议

通过对南京城市公园、广场、道路、居民区、单位附属绿地等绿地地被植物种类及其应用的调查,表明地被植物在南京城市绿地的应用已得到重视,已用地被植物种类较为丰富,目前应用地被植物178种,隶属62科125属;分析了南京市应用地被植物存在的问题,提出了在南京城市绿地进一步科学应用地被植物的建议.     

叶片投影盖度--描述植物群落结构的有效方法

植物群落盖度是描述植物群落结构及其重要性的主要指标之一。但长期以来植物群落盖度的测定往往是基于野外目视估计 ,影响了植物群落盖度特征度量的准确性。本文引入植物群落叶片投影盖度 (FPC)的概念 ,其含义是植物群落叶片覆盖地表的百分率 ,它具有生态意义明确、适于描述植物群落水平结构的特点。使用自制的FPC测量仪 ,在新疆的两个地区进行了FPC的测定 ,同时将测定数据与采用Stella模型工具开发的植物群落生理生态模型的模拟FPC值进行比较 ,二者相符较好。因此 ,认为FPC是描述干旱区植物群落水平结构的有效方法 ,并可用于所有植物群落叶片投影盖度的度量。     

Vertical and seasonal distributions of micro-organisms,zooplankton and phytoplankton in a eutrophic lake

The vertical distributions of bacteria, picoalgae,protozoan and metazoan zooplankton, and phytoplanktonin the highly eutrophic Lake Köyliönjärvi(SW Finland) were studied monthly during the period ofice-cover in January-April 1996. For comparison, wealso provide some data on the distributions of theplankton during the summer. The whole watercolumn remained oxic during the ice-covered period,although the near-bottom oxygen concentrations werealways very low. The heterotrophic nanoflagellateswere more abundant in winter than in summer, butciliates, picoalgae and bacteria were more numerous insummer. In general both zooplankton and phytoplanktonhad low biomass during the ice-covered period.However, the biomass of the diatom Aulacoseiraislandica ssp. islandica was high under the icein April. The calanoid copepod Eudiaptomusgraciloides was the dominant zooplankton species fromJanuary to March, but had almost disappeared by thebeginning of April and did not increase again until inJune. The dominant rotifer species in winterwere Keratella cochlearis, Filinia terminalis,and Filinia longiseta in the surface water andRotaria neptunia near the bottom.     

Production of Low-salt Soy Sauce with Enriched Flavor by Freeze Concentration Using Bacterial Ice Nucleation Activity

Soy sauce was frozen in the presence of ice nucleation-active Xanthomonas campestris cells at ?25°C, and the resulting frozen soy sauce was filtered through a 22-mesh screen to remove the ice and eutectic crystals of salt and water. The product retained well its original aroma and taste substances.     

Mapping Tension: Remote Sensing and the Production of a Statewide Land Cover Map

This article examines the process by which remotely sensed land cover maps work to both simplify and complicate landscapes. The central argument is not merely that the construction of land cover maps is complex, but that the points of complexity often arise through the process of trying to simplify. In other words, the forces of complexity are intimately connected to the forces of simplicity and vice versa. This article takes as a case study the production of WISCLAND, (Wisconsin Initiative for Statewide Cooperation on Landscape Analysis and Data), a statewide land cover map of Wisconsin derived from remote sensing data and GIS (Geographic Information Systems) technologies and proceeds by analysis of mapping methodology, practice, and representation. In addition to the development of a more nuanced critique of the use of land cover maps, it facilitates the possibility for a constructive dialogue between remote sensing practitioners and the critical GIS community.     

A Model to Predict Lake Water Colour

This study is an attempt to quantitatively determine variables of significance for predicting colour in small glacial lakes. Lake colour is an important variable in many lake ecological contexts. The data emanate from two extensive data-sets from Sweden, one of which concerns 1456 lakes, and the other 91 more well-suited lakes. Four year average values of lake colour were compared to catchment and morphometric parameters to help identify the processes which influence variability in colour between lakes. Various hypotheses concerning the factors regulating colour in lakes were formulated and tested. Various statistical tests were used to separate random influences from causal influences. Those “map parameters” with the most significant influence on colour were the theoretical lake water retention time, the percent of rocks, lakes and mires of the drainage area, the ratio between lake area and drainage area and the lake mean depth. Each model parameter provides only a limited explanation (statistical) of the variability in colour between lakes. The predictability of colour by these models can not be markedly improved by accounting for the distribution of the characteristics in the drainage area. The stability of the final model, which gives an r²-value of 0.74, has been tested with positive results. The model allows lake colour to be estimated from knowledge of “geological” characteristics of the lake and its drainage area. The variability between lakes from other factors, such as temperature, precipitation and/or contamination of acidifying substances and nutrients, may then be quantitatively differentiated from the impact of these “geological” factors.     

Dissolved oxygen decline in ice-covered rivers of northern Alberta and its effects on aquatic biota

To determine whether existing dissolved oxygen (DO) regulationswere adequate to protect riverine biota, the Northern River Basins Studyrequired a research and assessment program to establish the effect ofpulp mill and municipal sewage discharges on under-ice DO concentrationsand aquatic biota in the Athabasca, Wapiti and Smoky rivers of northernAlberta, Canada. Analysis of monitoring data collected over >30 yearsshowed that pulp mill and municipal effluents have caused sags in DObelow their discharges and contributed to an increased rate of declinein DO over 10s of kilometers in the Wapiti-Smoky rivers or 100s ofkilometers in the Athabasca River. To permit forecasting of DO declinesin response to changes in river discharge or effluent biochemical oxygendemand (BOD), a one-dimensional steady-state river water quality modelwas implemented that successfully (r² =0.74–0.92) predicted DO concentrations over an 820 km reach of theAthabasca River for the 1990–1994 winters. Experiments on nativefish and benthic macroinvertebrate species showed that exposure to lowDO and low temperatures (2–3°C) caused delays in hatch ofmountain whitefish eggs (at 6.5 mg/L DO), reduced mass of bull troutalevins post-hatch (at 5.0 mg/L DO), extended the spawning period ofburbot (at 6.0 mg/L DO), and depressed feeding rates and loweredsurvival of the mayfly Baetis tricaudatus (at 5 mg/L DO).As a result of recommendations from this integrated program of rivermonitoring, modelling and experimentation, effluent BOD loading has beenreduced to the Athabasca and Wapiti rivers and the provincial DOguideline for protection of aquatic life has been increased from 5.0 to6.5 mg/L.     

Filtering Impacts of an Introduced Bivalve (Dreissena polymorpha) in a Shallow Lake: Application of a Hydrodynamic Model

Nonindigenous species may exert strong effects on ecosystem structure and function. The zebra mussel (Dreissena polymorpha) has been attributed with profound changes in invaded ecosystems across eastern North America. We explored vertical profiles of water flow velocity and chlorophyll a concentration in western Lake Erie, over rocky substrates encrusted with Dreissena, to assess the extent to which mussels influence coupling between benthic and pelagic regions of the lake. Flow velocity was always low at surveyed sites (less than or equal to 2.9 cm s^-1) and declined in direct proximity to the lakebed. Mean chlorophyll a concentration was also low (less than 5μg L^-1) at all sites and depths. Chlorophyll a concentration was positively correlated with distance above lakebed and was lowest (0.3μg L^-1) directly adjacent to the lakebed. Spatial patterns of zooplankton grazers could not explain observed vertical gradients in chlorophyll concentration. Hydrodynamic modeling revealed that filtering effects of Dreissena in a nonstratified, shallow basin depend mainly on upstream chlorophyll concentration, intensity of turbulent diffusion, feeding efficiency of the mussel colony, and the distance downstream from the leading edge of the mussel colony. In contrast to widespread perceptions that molluscs reduce phytoplankton concentration only adjacent to the lakebed, modeling scenarios indicated that depletion occurs throughout the water column. Depletion was, however, inversely proportional to distance above the lakebed. Simulation results are consistent with field-based observations made in shallow water habitats populated by large Dreissena populations in the Great Lakes and elsewhere. Results from this study indicate that zebra mussels strongly enhance coupling between pelagic and benthic regions in shallow lakes. Enhanced coupling between these regions explains, in part, high population densities of Dreissena and of many benthic invertebrates in ecosystems invaded by zebra mussels. Received 14 July 1998; accepted 25 March 1999.