Biomass and nitrogen-use efficiency of grain sorghum (Sorghum bicolor L.) with nitrogen and supplemental irrigation in Coastal Plain Region, USA

USDA-ARS?s Scientific Manuscript database

Poor rainfall distribution and soil conditions such as high soil strength, low water holding capacity of soils and poor soil fertility in the humid Coastal Plain region may affect production of grain crops. Nitrogen insufficiency and water stress can both reduce crop yield, but little information is...

Physiological Mechanisms Underlying the High-Grain Yield and High-Nitrogen Use Efficiency of Elite Rice Varieties under a Low Rate of Nitrogen Application in China.

PubMed

Wu, Lilian; Yuan, Shen; Huang, Liying; Sun, Fan; Zhu, Guanglong; Li, Guohui; Fahad, Shah; Peng, Shaobing; Wang, Fei

2016-01-01

Selecting rice varieties with a high nitrogen (N) use efficiency (NUE) is the best approach to reduce N fertilizer application in rice production and is one of the objectives of the Green Super Rice (GSR) Project in China. However, the performance of elite candidate GSR varieties under low N supply remains unclear. In the present study, differences in the grain yield and NUE of 13 and 14 candidate varieties with two controls were determined at a N rate of 100 kg ha(-1) in field experiments in 2014 and 2015, respectively. The grain yield for all of the rice varieties ranged from 8.67 to 11.09 t ha(-1), except for a japonica rice variety YG29, which had a grain yield of 6.42 t ha(-1). HY549 and YY4949 produced the highest grain yield, reflecting a higher biomass production and harvest index in 2014 and 2015, respectively. Total N uptake at maturity (TNPM) ranged from 144 to 210 kg ha(-1), while the nitrogen use efficiency for grain production (NUEg) ranged from 35.2 to 62.0 kg kg(-1). Both TNPM and NUEg showed a significant quadratic correlation with grain yield, indicating that it is possible to obtain high grain yield and NUEg with the reduction of TNPM. The correlation between N-related parameters and yield-related traits suggests that promoting pre-heading growth could increase TNPM, while high biomass accumulation during the grain filling period and large panicles are important for a higher NUEg. In addition, there were significant and negative correlations between the NUEg and N concentrations in leaf, stem, and grain tissues at maturity. Further improvements in NUEg require a reduction in the stem N concentration but not the leaf N concentration. The daily grain yield was the only parameter that significantly and positively correlated with both TNPMand NUEg. This study determined variations in the grain yield and NUE of elite candidate GSR rice varieties and provided plant traits that could be used as selection criteria in breeding N-efficient rice varieties.

Co-production of Nitrogen-15 and Oxygen-18 in Explosive Helium Burning and Implications for Supernova Graphite Grains

NASA Astrophysics Data System (ADS)

Bojazi, Michael

My Masters research involves simulations of a supernova whereby a shock wave of constant Mach number is sent through a 15-solar-mass star evolved to the point of core-collapse. The resulting nucleosynthesis is examined with the intent of explaining the overproduction, relative to solar values, of nitrogen-15 and oxygen-18 abundances in supernova presolar graphite grains, as experimentally determined by Groopman et al. via a NanoSIMS analysis. We find such overabundances to be present in the helium-rich zone. Oxygen-18 is leftover from presupernova helium burning while nitrogen-15 is produced by explosive helium burning. Interestingly, anomalous excesses in molybdenum-95 and molybdenum-97 abundances in SiC X grains, discovered by Pellin et al. using the CHARISMA instrument, probably arise from explosive helium burning as well. These results signal the importance of the helium-rich zone for supernova presolar grain growth. We suggest that matter deep from the supernova, which is rich in iron-peak elements, gets injected into the helium-rich zone. Small TiC grains form in this material. These subgrains then traverse the helium-rich zone and serve as seeds for the growth of the graphite or SiC X grains.

NEMA, a functional-structural model of nitrogen economy within wheat culms after flowering. I. Model description.

PubMed

Bertheloot, Jessica; Cournède, Paul-Henry; Andrieu, Bruno

2011-10-01

Models simulating nitrogen use by plants are potentially efficient tools to optimize the use of fertilizers in agriculture. Most crop models assume that a target nitrogen concentration can be defined for plant tissues and formalize a demand for nitrogen, depending on the difference between the target and actual nitrogen concentrations. However, the teleonomic nature of the approach has been criticized. This paper proposes a mechanistic model of nitrogen economy, NEMA (Nitrogen Economy Model within plant Architecture), which links nitrogen fluxes to nitrogen concentration and physiological processes. A functional-structural approach is used: plant aerial parts are described in a botanically realistic way and physiological processes are expressed at the scale of each aerial organ or root compartment as a function of local conditions (light and resources). NEMA was developed for winter wheat (Triticum aestivum) after flowering. The model simulates the nitrogen (N) content of each photosynthetic organ as regulated by Rubisco turnover, which depends on intercepted light and a mobile N pool shared by all organs. This pool is enriched by N acquisition from the soil and N release from vegetative organs, and is depleted by grain uptake and protein synthesis in vegetative organs; NEMA accounts for the negative feedback from circulating N on N acquisition from the soil, which is supposed to follow the activities of nitrate transport systems. Organ N content and intercepted light determine dry matter production via photosynthesis, which is distributed between organs according to a demand-driven approach. NEMA integrates the main feedbacks known to regulate plant N economy. Other novel features are the simulation of N for all photosynthetic tissues and the use of an explicit description of the plant that allows how the local environment of tissues regulates their N content to be taken into account. We believe this represents an appropriate frame for modelling nitrogen in

Use of the Stable Nitrogen Isotope to Reveal the Source-Sink Regulation of Nitrogen Uptake and Remobilization during Grain Filling Phase in Maize

PubMed Central

Yang, Lan; Guo, Song; Chen, Qinwu; Chen, Fanjun; Yuan, Lixing; Mi, Guohua

2016-01-01

Although the remobilization of vegetative nitrogen (N) and post-silking N both contribute to grain N in maize (Zea mays L.), their regulation by grain sink strength is poorly understood. Here we use 15N labeling to analyze the dynamic behaviors of both pre- and post-silking N in relation to source and sink manipulation in maize plants. The results showed that the remobilization of pre-silking N started immediately after silking and the remobilized pre-silking N had a greater contribution to grain N during early grain filling, with post-silking N importance increasing during the later filling stage. The amount of post-silking N uptake was largely driven by post-silking dry matter accumulation in both grain as well as vegetative organs. Prevention of pollination during silking had less effect on post-silking N uptake, as a consequence of compensatory growth of stems, husk + cob and roots. Also, leaves continuously export N even though grain sink was removed. The remobilization efficiency of N in the leaf and stem increased with increasing grain yield (hence N requirement). It is suggested that the remobilization of N in the leaf is controlled by sink strength but not the leaf per se. Enhancing post-silking N uptake rather than N remobilization is more likely to increase grain N accumulation. PMID:27606628

Temperature and nitrogen supply interact to determine protein distribution gradients in the wheat grain endosperm.

PubMed

Savill, George P; Michalski, Adam; Powers, Stephen J; Wan, Yongfang; Tosi, Paola; Buchner, Peter; Hawkesford, Malcolm J

2018-05-25

Gradients exist in the distribution of storage proteins in the wheat (Triticum aestivum) endosperm and determine the milling properties and protein recovery rate of the grain. A novel image analysis technique was developed to quantify both the gradients in protein concentration, and the size distribution of protein bodies within the endosperm of wheat plants grown under two different (20 or 28 °C) post-anthesis temperatures, and supplied with a nutrient solution with either high or low nitrogen content. Under all treatment combinations, protein concentration was greater in the endosperm cells closest to the aleurone layer and decreased towards the centre of the two lobes of the grain, i.e. a negative gradient. This was accompanied by a decrease in size of protein bodies from the outer to the inner endosperm layers in all but one of the treatments. Elevated post-anthesis temperature had the effect of increasing the magnitude of the negative gradients in both protein concentration and protein body size, whilst limiting nitrogen supply decreased the gradients.

[Effects of postponing nitrogen application on photosynthetic characteristics and grain yield of winter wheat subjected to water stress after heading stage].

PubMed

Yang, Ming-da; Ma, Shou-chen; Yang, Shen-jiao; Zhang, Su-yu; Guan, Xiao-kang; Li, Xue-mei; Wang, Tong-chao; Li, Chun-xi

2015-11-01

A pot culture experiment was conducted to study the effects of postponing nitrogen (N) application on photosynthetic characteristics and grain yield of winter wheat subjected to water stress after heading stage. Equal in the total N rate in winter wheat growth season, N application was split before sowing, and/or at jointing and /or at anthesis at the ratio of 10:0:0 (N1), 6:4:0 (N2) and 4:3:3 (N3), combined with unfavorable water condition (either waterlogged or drought) with the sufficient water condition as control. The results showed that, under each of the water condition, both N2 and N3 treatments significantly improved the leaf photosynthetic rate and the SPAD value of flag leaf compared with N1 treatment during grain filling stage, and also the crop ear number, grain number per spike and above-ground biomass were increased. Although postponing nitrogen application increased water consumption, both grain yield and water use efficiency were increased. Compared with sufficient water supply, drought stress and waterlogging stress significantly reduced the photosynthetic rate of flag leaves at anthesis and grain filling stages, ear number, 1000-grain mass and yield under all of the N application patterns. The decline of photosynthetic rate under either drought stress or waterlogging stress was much less in N2 and N3 than in N1 treatments, just the same as the grain yield. The results indicated that postponing nitrogen application could regulate winter wheat yield as well as its components to alleviate the damages, caused by unfavorable water stress by increasing flag leaf SPAD and maintaining flag leaf photosynthetic rate after anthesis, and promoting above-ground dry matter accumulation.

Selenium speciation in wheat grain varies in the presence of nitrogen and sulphur fertilisers.

PubMed

Duncan, Elliott G; Maher, William A; Jagtap, Rajani; Krikowa, Frank; Roper, Margaret M; O'Sullivan, Cathryn A

2017-08-01

This study investigated whether selenium species in wheat grains could be altered by exposure to different combinations of nitrogen (N) and sulphur (S) fertilisers in an agronomic biofortification experiment. Four Australian wheat cultivars (Mace, Janz, Emu Rock and Magenta) were grown in a glasshouse experiment and exposed to 3 mg Se kg -1 soil as selenate (Se VI ). Plants were also exposed to 60 mg N kg -1 soil as urea and 20 mg S kg -1 soil as gypsum in a factorial design (N + S + Se; N + Se; S + Se; Se only). Plants were grown to maturity with grain analysed for total Se concentrations via ICP-MS and Se species determined via HPLC-ICP-MS. Grain Se concentrations ranged from 22 to 70 µg Se g -1 grain (dry mass). Selenomethionine (SeMet), Se-methylselenocystine (MeSeCys), selenohomolanthionine (SeHLan), plus a large concentration of uncharacterised Se species were found in the extracts from grains. SeMet was the major Se species identified accounting for between 9 and 24 µg Se g -1 grain. Exposure to different N and S fertiliser combinations altered the SeMet content of Mace, Janz and Emu Rock grain, but not that of Magenta. MeSeCys and SeHLan were found in far lower concentrations (<4 µg Se g -1 grain). A large component of the total grain Se was uncharacterisable (>30 % of total grain Se) in all samples. When N fertiliser was applied (with or without S), the proportion of uncharacterisable Se increased between 60 and 70 % of the total grain Se. The data presented here indicate that it is possible to alter the content of individual Se species in wheat grains via biofortification combined with manipulation of N and S fertiliser regimes. This has potential significance in alleviating or combating both Se deficiency and Se toxicity effects in humans.

Nitrogen grain-boundary passivation of In-doped ZnO transparent conducting oxide

NASA Astrophysics Data System (ADS)

Ali, D.; Butt, M. Z.; Coughlan, C.; Caffrey, D.; Shvets, I. V.; Fleischer, K.

2018-04-01

We have investigated the properties and conduction limitations of spray pyrolysis grown, low-cost transparent conducting oxide ZnO thin films doped with indium. We analyze the optical, electrical, and crystallographic properties as functions of In content with a specific focus on postgrowth heat treatment of these thin films at 320 ∘C in an inert, nitrogen atmosphere, which improves the films electrical properties considerably. The effect was found to be dominated by nitrogen-induced grain-boundary passivation, identified by a combined study using i n situ resistance measurement upon annealing, x-ray photoelectron spectroscopy, photoluminescence, and x-ray diffraction studies. We also highlight the chemical mechanism of morphologic and crystallographic changes found in films with high indium content. By optimizing growth conditions according to these findings, ZnO:In with a resistivity as low as 2 ×10 -3Ω cm , high optical quality (T ≈90 % ), and sheet resistance of 32 Ω /□ has been obtained without any need for postgrowth treatments.

[Effects of nitrogen application on canopy vertical structure, grain-leaf ratio and economic benefit of winter wheat under drip irrigation.

PubMed

Zhang, Na; Xu, Wen Xiu; Li, Lan Hai; Wu, Ni Ping; Wu, Pei Jie; Cheng, Xue Feng

2016-08-01

To optimize the fertilization rate of winter wheat under drip irrigation in Xinjiang region, a field investigation was carried out to assess effects of nitrogen (N) applications on canopy vertical structure, grain-leaf ratio, yield and economic benefit of winter wheat. Four rates of nitrogen application, 0 kg·hm -2 (N 0 ), 104 kg·hm -2 (N 1 ), 173 kg·hm -2 (N 2 ) and 242 kg·hm -2 (N 3 ) were set in a randomized block experimental design. Meantime, leaf and stem morphological characters, canopy temperature and humidity in flowering stage, grain-leaf area ratio, yield and yield components, economic benefits of winter wheat were observed under different treatments. The results showed that the leaf length and width at different positions of wheat under the nitrogen fertilization treatments were significantly higher than that without nitrogen fertilization (P<0.05), and plant height ranged from 65.57 to 81.58 cm. With an increasing rate of nitrogen fertilization, both leafarea index and stem diameter presented a trend of first increasing and then decreasing, and reached the maximum under N 2 treatment, which was 5.48 and 0.49 cm, respectively. Diurnal variation of canopy temperature and humidity were "convex" and "concave" shape, followed an order of N 0 >N 1 >N 2 >N 3 in temperature, but reversely in canopy humidity. The duration of high temperature higher than 35 ℃ were shorten 1 hour to 3.5 hours as the nitrogen application level increased, and there was significant difference between N 1 and N 3 on grain-leaf ratio. Yield and economic be-nefit decreased initially and then increased with increasing nitrogen application. Yield and economic benefit of treatment N 2 were 32.8% and 77.7% higher than those of treatment N 0 , 12.6% and 5.4% higher than those of treatment N 1 , and 5.2% and 4.2% higher than those of treatment N 3 , respectively. These results indicated that nitrogen application at about 173 kg·hm -2 could be recommended as the optimum rate for winter

Modeling of multi-phase interactions of reactive nitrogen between snow and air in Antarctica

NASA Astrophysics Data System (ADS)

McCrystall, M.; Chan, H. G. V.; Frey, M. M.; King, M. D.

2016-12-01

In polar and snow-covered regions, the snowpack is an important link between atmospheric, terrestrial and oceanic systems. Trace gases, including nitrogen oxides, produced via photochemical reactions in snow are partially released to the lower atmosphere with considerable impact on its composition. However, the post-depositional processes that change the chemical composition and physical properties of the snowpack are still poorly understood. Most current snow chemistry models oversimplify as they assume air-liquid interactions and aqueous phase chemistry taking place at the interface between the snow grain and air. Here, we develop a novel temperature dependent multi-phase (gas-liquid-ice) physical exchange model for reactive nitrogen. The model is validated with existing year-round observations of nitrate in the top 0.5-2 cm of snow and the overlying atmosphere at two very different Antarctic locations: Dome C on the East Antarctic Plateau with very low annual mean temperature (-54ºC) and accumulation rate (<30 kg m-2 yr-1); and Halley, a coastal site with at times at or above freezing temperatures during summer, high accumulation rate and high background level of sea salt aerosol. We find that below the eutectic temperature of the H2O/dominant ion mixture the surface snow nitrate is controlled by kinetic adsorption onto the surface of snow grains followed by grain diffusion. Above the eutectic temperature, in addition to the former two processes, thermodynamic equilibrium of HNO3 between interstitial air and liquid water pockets, possibly present at triple junctions or grooves at grain boundaries, greatly enhances the nitrate uptake by snow in agreement with the concentration peak observed in summer.

Three dimensional grain boundary modeling in polycrystalline plasticity

NASA Astrophysics Data System (ADS)

Yalçinkaya, Tuncay; Özdemir, Izzet; Fırat, Ali Osman

2018-05-01

At grain scale, polycrystalline materials develop heterogeneous plastic deformation fields, localizations and stress concentrations due to variation of grain orientations, geometries and defects. Development of inter-granular stresses due to misorientation are crucial for a range of grain boundary (GB) related failure mechanisms, such as stress corrosion cracking (SCC) and fatigue cracking. Local crystal plasticity finite element modelling of polycrystalline metals at micron scale results in stress jumps at the grain boundaries. Moreover, the concepts such as the transmission of dislocations between grains and strength of the grain boundaries are not included in the modelling. The higher order strain gradient crystal plasticity modelling approaches offer the possibility of defining grain boundary conditions. However, these conditions are mostly not dependent on misorientation of grains and can define only extreme cases. For a proper definition of grain boundary behavior in plasticity, a model for grain boundary behavior should be incorporated into the plasticity framework. In this context, a particular grain boundary model ([l]) is incorporated into a strain gradient crystal plasticity framework ([2]). In a 3-D setting, both bulk and grain boundary models are implemented as user-defined elements in Abaqus. The strain gradient crystal plasticity model works in the bulk elements and considers displacements and plastic slips as degree of freedoms. Interface elements model the plastic slip behavior, yet they do not possess any kind of mechanical cohesive behavior. The physical aspects of grain boundaries and the performance of the model are addressed through numerical examples.

[Characteristics of dry matter production and nitrogen accumulation in barley genotypes with high nitrogen utilization efficiency].

PubMed

Huang, Yi; Li, Ting-Xuan; Zhang, Xi-Zhou; Ji, Lin

2014-07-01

A pot experiment was conducted under low (125 mg x kg-1) and normal (250 mg x kg(-1)) nitrogen treatments. The nitrogen uptake and utilization efficiency of 22 barley cultivars were investigated, and the characteristics of dry matter production and nitrogen accumulation in barley were analyzed. The results showed that nitrogen uptake and utilization efficiency were different for barley under two nitrogen levels. The maximal values of grain yield, nitrogen utilization efficiency for grain and nitrogen harvest index were 2.87, 2.91 and 2.47 times as those of the lowest under the low nitrogen treatment. Grain yield and nitrogen utilization efficiency for grain and nitrogen harvest index of barley genotype with high nitrogen utilization efficiency were significantly greater than low nitrogen utilization efficiency, and the parameters of high nitrogen utilization efficiency genotype were 82.1%, 61.5% and 50.5% higher than low nitrogen utilization efficiency genotype under the low nitrogen treatment. Dry matter mass and nitrogen utilization of high nitrogen utilization efficiency was significantly higher than those of low nitrogen utilization efficiency. A peak of dry matter mass of high nitrogen utilization efficiency occurred during jointing to heading stage, while that of nitrogen accumulation appeared before jointing. Under the low nitrogen treatment, dry matter mass of DH61 and DH121+ was 34.4% and 38.3%, and nitrogen accumulation was 54. 8% and 58.0% higher than DH80, respectively. Dry matter mass and nitrogen accumulation seriously affected yield before jointing stage, and the contribution rates were 47.9% and 54.7% respectively under the low nitrogen treatment. The effect of dry matter and nitrogen accumulation on nitrogen utilization efficiency for grain was the largest during heading to mature stages, followed by sowing to jointing stages, with the contribution rate being 29.5% and 48.7%, 29.0% and 15.8%, respectively. In conclusion, barley genotype with high

Grain subproteome responses to nitrogen and sulfur supply in diploid wheat Triticum monococcum ssp. monococcum.

PubMed

Bonnot, Titouan; Bancel, Emmanuelle; Alvarez, David; Davanture, Marlène; Boudet, Julie; Pailloux, Marie; Zivy, Michel; Ravel, Catherine; Martre, Pierre

2017-09-01

Wheat grain storage proteins (GSPs) make up most of the protein content of grain and determine flour end-use value. The synthesis and accumulation of GSPs depend highly on nitrogen (N) and sulfur (S) availability and it is important to understand the underlying control mechanisms. Here we studied how the einkorn (Triticum monococcum ssp. monococcum) grain proteome responds to different amounts of N and S supply during grain development. GSP composition at grain maturity was clearly impacted by nutrition treatments, due to early changes in the rate of GSP accumulation during grain filling. Large-scale analysis of the nuclear and albumin-globulin subproteomes during this key developmental phase revealed that the abundance of 203 proteins was significantly modified by the nutrition treatments. Our results showed that the grain proteome was highly affected by perturbation in the N:S balance. S supply strongly increased the rate of accumulation of S-rich α/β-gliadin and γ-gliadin, and the abundance of several other proteins involved in glutathione metabolism. Post-anthesis N supply resulted in the activation of amino acid metabolism at the expense of carbohydrate metabolism and the activation of transport processes including nucleocytoplasmic transit. Protein accumulation networks were analyzed. Several central actors in the response were identified whose variation in abundance was related to variation in the amounts of many other proteins and are thus potentially important for GSP accumulation. This detailed analysis of grain subproteomes provides information on how wheat GSP composition can possibly be controlled in low-level fertilization condition. © 2017 The Authors The Plant Journal © 2017 John Wiley & Sons Ltd.

Interactions of Nitrogen Source and Rate and Weed Removal Timing Relative to Nitrogen Content in Corn and Weeds and Corn Grain Yield.

PubMed

Knight, Alexandra M; Everman, Wesley J; Jordan, David L; Heiniger, Ronnie W; Smyth, T Jot

2017-01-01

Adequate fertility combined with effective weed management is important in maximizing corn ( Zea mays L.) grain yield. Corn uptake of nitrogen (N) is dependent upon many factors including weed species and density and the rate and formulation of applied N fertilizer. Understanding interactions among corn, applied N, and weeds is important in developing management strategies. Field studies were conducted in North Carolina to compare corn and weed responses to urea ammonium nitrate (UAN), sulfur-coated urea (SCU), and composted poultry litter (CPL) when a mixture of Palmer amaranth ( Amaranthus palmeri S. Wats.) and large crabgrass ( Digitaria sanguinalis L.) was removed with herbicides at heights of 8 or 16 cm. These respective removal timings corresponded with 22 and 28 days after corn planting or V2 and V3 stages of growth, respectively. Differences in N content in above-ground biomass of corn were noted early in the season due to weed interference but did not translate into differences in corn grain yield. Interactions of N source and N rate were noted for corn grain yield but these factors did not interact with timing of weed control. These results underscore that timely implementation of control tactics regardless of N fertility management is important to protect corn grain yield.

Interactions of Nitrogen Source and Rate and Weed Removal Timing Relative to Nitrogen Content in Corn and Weeds and Corn Grain Yield

PubMed Central

Knight, Alexandra M.; Heiniger, Ronnie W.; Smyth, T. Jot

2017-01-01

Adequate fertility combined with effective weed management is important in maximizing corn (Zea mays L.) grain yield. Corn uptake of nitrogen (N) is dependent upon many factors including weed species and density and the rate and formulation of applied N fertilizer. Understanding interactions among corn, applied N, and weeds is important in developing management strategies. Field studies were conducted in North Carolina to compare corn and weed responses to urea ammonium nitrate (UAN), sulfur-coated urea (SCU), and composted poultry litter (CPL) when a mixture of Palmer amaranth (Amaranthus palmeri S. Wats.) and large crabgrass (Digitaria sanguinalis L.) was removed with herbicides at heights of 8 or 16 cm. These respective removal timings corresponded with 22 and 28 days after corn planting or V2 and V3 stages of growth, respectively. Differences in N content in above-ground biomass of corn were noted early in the season due to weed interference but did not translate into differences in corn grain yield. Interactions of N source and N rate were noted for corn grain yield but these factors did not interact with timing of weed control. These results underscore that timely implementation of control tactics regardless of N fertility management is important to protect corn grain yield. PMID:28487878

Reduced Height (Rht) Alleles Affect Wheat Grain Quality.

PubMed

Casebow, Richard; Hadley, Caroline; Uppal, Rajneet; Addisu, Molla; Loddo, Stefano; Kowalski, Ania; Griffiths, Simon; Gooding, Mike

2016-01-01

The effects of dwarfing alleles (reduced height, Rht) in near isogenic lines on wheat grain quality are characterised in field experiments and related to effects on crop height, grain yield and GA-sensitivity. Alleles included those that conferred GA-insensitivity (Rht-B1b, Rht-B1c, Rht-D1b, Rht-D1c) as well as those that retained GA-sensitivity (rht(tall), Rht8, Rht8 + Ppd-D1a, Rht12). Full characterisation was facilitated by including factors with which the effects of Rht alleles are known to interact for grain yield (i.e. system, [conventional or organic]; tillage intensity [plough-based, minimum or zero]; nitrogen fertilizer level [0-450 kg N/ha]; and genetic backgrounds varying in height [cvs Maris Huntsman, Maris Widgeon, and Mercia]. Allele effects on mean grain weight and grain specific weight were positively associated with final crop height: dwarfing reduced these quality criteria irrespective of crop management or GA-sensitivity. In all but two experiments the effects of dwarfing alleles on grain nitrogen and sulphur concentrations were closely and negatively related to effects on grain yield, e.g. a quadratic relationship between grain yield and crop height manipulated by the GA-insensitive alleles was mirrored by quadratic relationships for nitrogen and sulphur concentrations: the highest yields and most dilute concentrations occurred around 80cm. In one of the two exceptional experiments the GA-insensitive Rht-B1b and Rht-B1c significantly (P<0.05) reduced grain nitrogen concentration in the absence of an effect on yield, and in the remaining experiment the GA-sensitive Rht8 significantly reduced both grain yield and grain nitrogen concentration simultaneously. When Rht alleles diluted grain nitrogen concentration, N:S ratios and SDS-sedimentation volumes were often improved. Hagberg falling number (HFN) was negatively related to crop height but benefits from dwarfing were only seen for GA-insensitive alleles. For HFN, therefore, there was the

Optimizing irrigation and nitrogen for wheat through empirical modeling under semi-arid environment.

PubMed

Saeed, Umer; Wajid, Syed Aftab; Khaliq, Tasneem; Zahir, Zahir Ahmad

2017-04-01

Nitrogen fertilizer availability to plants is strongly linked with water availability. Excessive or insufficient use of nitrogen can cause reduction in grain yield of wheat and environmental issues. The per capita per annum water availability in Pakistan has reduced to less than 1000 m 3 and is expected to reach 800 m 3 during 2025. Irrigating crops with 3 or more than 3 in. of depth without measuring volume of water is not a feasible option anymore. Water productivity and economic return of grain yield can be improved by efficient management of water and nitrogen fertilizer. A study was conducted at post-graduate agricultural research station, University of Agriculture Faisalabad, during 2012-2013 and 2013-2014 to optimize volume of water per irrigation and nitrogen application. Split plot design with three replications was used to conduct experiment; four irrigation levels (I 300  = 300 mm, I 240  = 240 mm, I 180  = 180 mm, I 120  = 120 mm for whole growing season at critical growth stages) and four nitrogen levels (N 60  = 60 kg ha -1 , N 120  = 120 kg ha -1 , N 180  = 180 kg ha -1 , and N 240  = 240 kg ha -1 ) were randomized as main and sub-plot factors, respectively. The recorded data on grain yield was used to develop empirical regression models. The results based on quadratic equations and economic analysis showed 164, 162, 158, and 107 kg ha -1 nitrogen as economic optimum with I 300 , I 240 , I 180 , and I 120 mm water, respectively, during 2012-2013. During 2013-2014, quadratic equations and economic analysis showed 165, 162, 161, and 117 kg ha -1 nitrogen as economic optimum with I 300 , I 240 , I 180 , and I 120 mm water, respectively. The optimum irrigation level was obtained by fitting economic optimum nitrogen as function of total water. Equations predicted 253 mm as optimum irrigation water for whole growing season during 2012-2013 and 256 mm water as optimum for 2013-2014. The results also revealed that

Influence of attrition milling on nano-grain boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rawers, J.; Cook, D.

1999-03-01

Nanostructured materials have a relatively large proportion of their atoms associated with the grain boundary, and the method used to develop the nano-grains has a strong influence on the resulting grain boundary structure. In this study, attrition milling iron powders and blends of iron powders produced micron-size particles composed of nano-size grains. Mechanical cold-working powder resulted in dislocation generation, multiplication, and congealing that produced grain refinement. As the grain size approached nano-dimensions, dislocations were no longer sustained within the grain and once generated, rapidly diffused to the grain boundary. Dislocations on the grain boundary strained the local lattice structure which,more » as the grain size decreased, became the entire grain. Mechanical alloying of substitutional aluminium atoms into iron powder resulted in the aluminium atoms substituting for iron atoms in the grain boundary cells and providing a grain boundary structure similar to that of the iron powder processed in argon. Attrition milling iron powder in nitrogen gas resulted in nitrogen atoms being adsorbed onto the particle surface. Continued mechanical milling infused the nitrogen atoms into interstitial lattice sites on the grain boundary which also contributed to expanding and straining the local lattice.« less

Reduced Height (Rht) Alleles Affect Wheat Grain Quality

PubMed Central

Casebow, Richard; Hadley, Caroline; Uppal, Rajneet; Addisu, Molla; Loddo, Stefano; Kowalski, Ania; Griffiths, Simon; Gooding, Mike

2016-01-01

The effects of dwarfing alleles (reduced height, Rht) in near isogenic lines on wheat grain quality are characterised in field experiments and related to effects on crop height, grain yield and GA-sensitivity. Alleles included those that conferred GA-insensitivity (Rht-B1b, Rht-B1c, Rht-D1b, Rht-D1c) as well as those that retained GA-sensitivity (rht(tall), Rht8, Rht8 + Ppd-D1a, Rht12). Full characterisation was facilitated by including factors with which the effects of Rht alleles are known to interact for grain yield (i.e. system, [conventional or organic]; tillage intensity [plough-based, minimum or zero]; nitrogen fertilizer level [0–450 kg N/ha]; and genetic backgrounds varying in height [cvs Maris Huntsman, Maris Widgeon, and Mercia]. Allele effects on mean grain weight and grain specific weight were positively associated with final crop height: dwarfing reduced these quality criteria irrespective of crop management or GA-sensitivity. In all but two experiments the effects of dwarfing alleles on grain nitrogen and sulphur concentrations were closely and negatively related to effects on grain yield, e.g. a quadratic relationship between grain yield and crop height manipulated by the GA-insensitive alleles was mirrored by quadratic relationships for nitrogen and sulphur concentrations: the highest yields and most dilute concentrations occurred around 80cm. In one of the two exceptional experiments the GA-insensitive Rht-B1b and Rht-B1c significantly (P<0.05) reduced grain nitrogen concentration in the absence of an effect on yield, and in the remaining experiment the GA-sensitive Rht8 significantly reduced both grain yield and grain nitrogen concentration simultaneously. When Rht alleles diluted grain nitrogen concentration, N:S ratios and SDS-sedimentation volumes were often improved. Hagberg falling number (HFN) was negatively related to crop height but benefits from dwarfing were only seen for GA-insensitive alleles. For HFN, therefore, there was the

Study on grain quality forecasting method and indicators by using hyperspectral data in wheat

NASA Astrophysics Data System (ADS)

Huang, Wenjiang; Wang, Jihua; Liu, Liangyun; Wang, Zhijie; Tan, Changwei; Song, Xiaoyu; Wang, Jingdi

2005-01-01

Field experiments were conducted to examine the influence factors of cultivar, nitrogen application and irrigation on grain protein content, gluten content and grain hardness in three winter wheat cultivars under four levels of nitrogen and irrigation treatments. Firstly, the influence of cultivars and environment factors on grain quality were studied, the effective factors were cultivars, irrigation, fertilization, et al. Secondly, total nitrogen content around winter wheat anthesis stage was proved to be significant correlative with grain protein content, and spectral vegetation index significantly correlated to total nitrogen content around anthesis stage were the potential indicators for grain protein content. Accumulation of total nitrogen content and its transfer to grain is the physical link to produce the final grain protein, and total nitrogen content at anthesis stage was proved to be an indicator of final grain protein content. The selected normalized photochemical reflectance index (NPRI) was proved to be able to predict of grain protein content on the close correlation between the ratio of total carotenoid to chlorophyll a and total nitrogen content. The method contributes towards developing optimal procedures for predicting wheat grain quality through analysis of their canopy reflected spectrum at anthesis stage. Regression equations were established for forecasting grain protein and dry gluten content by total nitrogen content at anthesis stage, so it is feasible for forecasting grain quality by establishing correlation equations between biochemical constitutes and canopy reflected spectrum.

Changes in Free Amino Acid Concentration in Rye Grain in Response to Nitrogen and Sulfur Availability, and Expression Analysis of Genes Involved in Asparagine Metabolism

PubMed Central

Postles, Jennifer; Curtis, Tanya Y.; Powers, Stephen J.; Elmore, J. S.; Mottram, Donald S.; Halford, Nigel G.

2016-01-01

Free asparagine plays a central role in nitrogen storage and transport in many plant species due to its relatively high ratio of nitrogen to carbon. However, it is also a precursor for acrylamide, a Class 2a carcinogen that forms during high-temperature processing and cooking. The concentration of free asparagine was shown to increase by approximately 70% in rye grain in response to severe sulfur deficiency (F-test, p = 0.004), while the concentration of both free asparagine and free glutamine increased (by almost threefold and approximately 62%, respectively) in response to nitrogen application (F-test, p < 0.001 for free asparagine; p = 0.004 for free glutamine). There were also effects of nutrient supply on other free amino acids: The concentration of free proline, for example, showed a significant (F-test, p = 0.019) effect of nitrogen interacting with sulfur, with the highest concentration occurring when the plants were deprived of both nitrogen and sulfur. Polymerase chain reaction products for several genes involved in asparagine metabolism and its regulation were amplified from rye grain cDNA. These genes were asparagine synthetase-1 (ScASN1), glutamine synthetase-1 (ScGS1), potassium-dependent asparaginase (ScASP), aspartate kinase (ScASK), and general control non-derepressible-2 (ScGCN2). The expression of these genes and of a previously described sucrose non-fermenting-1-related protein kinase-1 gene (ScSnRK1) was analyzed in flag leaf and developing grain in response to nitrogen and sulfur supply, revealing a significant (F-test, p < 0.05) effect of nitrogen supply on ScGS1 expression in the grain at 21 days post-anthesis. There was also evidence of an effect of sulfur deficiency on ScASN1 gene expression. However, although this effect was large (almost 10-fold) it was only marginally statistically significant (F-test, 0.05 < p < 0.10). The study reinforced the conclusion that nutrient availability can have a profound impact on the concentrations of

Grain growth in nanocrystalline iron and Fe-Al alloys

NASA Astrophysics Data System (ADS)

Mirzadeh, Hamed; Zomorodian, Amir

2010-02-01

The effects of the annealing temperature and time, cryomilling in liquid nitrogen, and the addition of aluminum powder on the thermal stability and grain growth behavior of nanocrystalline iron were modeled using the Artificial Neural Network (ANN) technique. The developed model can be used as a guide for the quantification of the grain growth by considering the effects of annealing temperature and time. The model also quantified the effect of Al on the thermal stability of cryomilled nanocrystalline Fe. The model results showed that the cryomilling of Fe has a tangible effect on the stabilization of the nanostructure.

CN-Wheat, a functional–structural model of carbon and nitrogen metabolism in wheat culms after anthesis. II. Model evaluation

PubMed Central

Barillot, Romain; Chambon, Camille; Andrieu, Bruno

2016-01-01

Background and Aims Simulating resource allocation in crops requires an integrated view of plant functioning and the formalization of interactions between carbon (C) and nitrogen (N) metabolisms. This study evaluates the functional–structural model CN-Wheat developed for winter wheat after anthesis. Methods In CN-Wheat the acquisition and allocation of resources between photosynthetic organs, roots and grains are emergent properties of sink and source activities and transfers of mobile metabolites. CN-Wheat was calibrated for field plants under three N fertilizations at anthesis. Model parameters were taken from the literature or calibrated on the experimental data. Key Results The model was able to predict the temporal variations and the distribution of resources in the culm. Thus, CN-Wheat accurately predicted the post-anthesis kinetics of dry masses and N content of photosynthetic organs and grains in response to N fertilization. In our simulations, when soil nitrates were non-limiting, N in grains was ultimately determined by availability of C for root activity. Dry matter accumulation in grains was mostly affected by photosynthetic organ lifespan, which was regulated by protein turnover and C-regulated root activity. Conclusions The present study illustrates that the hypotheses implemented in the model were able to predict realistic dynamics and spatial patterns of C and N. CN-Wheat provided insights into the interplay of C and N metabolism and how the depletion of mobile metabolites due to grain filling ultimately results in the cessation of resource capture. This enabled us to identify processes that limit grain mass and protein content and are potential targets for plant breeding. PMID:27497243

Modelling of adaptation processes of crops to water and nitrogen stress

NASA Astrophysics Data System (ADS)

Kovács, Géza J.

In the early 1980s the author published interpretations of his observations on special adaptation processes of crops (“Zichy” experiment). Those days it was not yet possible to include these details into a crop model. The knowledge has grown about the systems of crops and their environment, now it is appropriate to test those hypothesis by systems models. The 4M system model used in this study was developed by RISSAC modelling team lead by the author. 4M is based on CERES model family and the advices of the “father” of CERES, J.T. Ritchie. 4M aims to include a lot of results from Hungarian agricultural research. Some observations of “Zichy” experiment needed explanations but there were shortages of information on some parts of the system in order to test the hypothesis. Observations were as it follows: (1) The growth of above ground maize biomass slowed down in both years after a heavy rainy period. (2) Following the rainy period there was a fast drop of nitrate content in the soil and (3) following this time the water content of soil decreased with a fast rate approaching the wilting point. (4) When maize reacted on the emerging water stress there was a second (and even deeper) slow down of growth of above ground biomass. (5) The consequences of the stormy period was more dramatic in the second year of the experiment (1979), there was 3 t ha -1 loss of biomass and 2.5 t ha -1 loss of grain yield relative to 1978. (6) There was a significant difference in the time of stormy rain: in 1978 it occurred post-anthesis while in 1979 it occurred just prior to anthesis. Hypothesis tested here were as it follows: (1) The cause of observed growth stress reaction was a fast nitrate leaching from the rooted zone. (2) The crops cannot take up all the mineral nitrogen measured in a soil probe, the major limit is the mass flow to the roots controlled by transpiration and nitrogen concentration of soil solution. (3) “Leaching of soil by a flush of rain leads to

Grain formation around carbon stars. 1: Stationary outflow models

NASA Technical Reports Server (NTRS)

Egan, Michael P.; Leung, Chun Ming

1995-01-01

Asymptotic giant branch (AGB) stars are known to be sites of dust formation and undergo significant mass loss. The outflow is believed to be driven by radiation pressure on grains and momentum coupling between the grains and gas. While the physics of shell dynamics and grain formation are closely coupled, most previous models of circumstellar shells have treated the problem separately. Studies of shell dynamics typically assume the existence of grains needed to drive the outflow, while most grain formation models assume a constant veolcity wind in which grains form. Furthermore, models of grain formation have relied primarily on classical nucleation theory instead of using a more realistic approach based on chemical kinetics. To model grain formation in carbon-rich AGB stars, we have coupled the kinetic equations governing small cluster growth to moment equations which determine the growth of large particles. Phenomenological models assuming stationary outflow are presented to demonstrate the differences between the classical nucleation approach and the kinetic equation method. It is found that classical nucleation theory predicts nucleation at a lower supersaturation ratio than is predicted by the kinetic equations, resulting in significant differences in grain properties. Coagulation of clusters larger than monomers is unimportant for grain formation in high mass-loss models but becomes more important to grain growth in low mass-loss situations. The properties of the dust grains are altered considerably if differential drift velocities are ignored in modeling grain formation. The effect of stellar temperature, stellar luminosity, and different outflow velocities are investigated. The models indicate that changing the stellar temperature while keeping the stellar luminosity constant has little effect on the physical parameters of the dust shell formed. Increasing the stellar luminosity while keeping the stellar temperature constant results in large differences in

High-Resolution Coarse-Grained Modeling Using Oriented Coarse-Grained Sites.

PubMed

Haxton, Thomas K

2015-03-10

We introduce a method to bring nearly atomistic resolution to coarse-grained models, and we apply the method to proteins. Using a small number of coarse-grained sites (about one per eight atoms) but assigning an independent three-dimensional orientation to each site, we preferentially integrate out stiff degrees of freedom (bond lengths and angles, as well as dihedral angles in rings) that are accurately approximated by their average values, while retaining soft degrees of freedom (unconstrained dihedral angles) mostly responsible for conformational variability. We demonstrate that our scheme retains nearly atomistic resolution by mapping all experimental protein configurations in the Protein Data Bank onto coarse-grained configurations and then analytically backmapping those configurations back to all-atom configurations. This roundtrip mapping throws away all information associated with the eliminated (stiff) degrees of freedom except for their average values, which we use to construct optimal backmapping functions. Despite the 4:1 reduction in the number of degrees of freedom, we find that heavy atoms move only 0.051 Å on average during the roundtrip mapping, while hydrogens move 0.179 Å on average, an unprecedented combination of efficiency and accuracy among coarse-grained protein models. We discuss the advantages of such a high-resolution model for parametrizing effective interactions and accurately calculating observables through direct or multiscale simulations.

Estimation of phenotypic variability in symbiotic nitrogen fixation ability of common bean under drought stress using 15N natural abundance in grain.

PubMed

Polania, Jose; Poschenrieder, Charlotte; Rao, Idupulapati; Beebe, Stephen

2016-09-01

Common bean ( Phaseolus vulgaris L.) is the most important food legume, cultivated by small farmers and is usually exposed to unfavorable conditions with minimum use of inputs. Drought and low soil fertility, especially phosphorus and nitrogen (N) deficiencies, are major limitations to bean yield in smallholder systems. Beans can derive part of their required N from the atmosphere through symbiotic nitrogen fixation (SNF). Drought stress severely limits SNF ability of plants. The main objectives of this study were to: (i) test and validate the use of 15 N natural abundance in grain to quantify phenotypic differences in SNF ability for its implementation in breeding programs of common bean with bush growth habit aiming to improve SNF, and (ii) quantify phenotypic differences in SNF under drought to identify superior genotypes that could serve as parents. Field studies were conducted at CIAT-Palmira, Colombia using a set of 36 bean genotypes belonging to the Middle American gene pool for evaluation in two seasons with two levels of water supply (irrigated and drought stress). We used 15 N natural abundance method to compare SNF ability estimated from shoot tissue sampled at mid-pod filling growth stage vs. grain tissue sampled at harvest. Our results showed positive and significant correlation between nitrogen derived from the atmosphere (%Ndfa) estimated using shoot tissue at mid-pod filling and %Ndfa estimated using grain tissue at harvest. Both methods showed phenotypic variability in SNF ability under both drought and irrigated conditions and a significant reduction in SNF ability was observed under drought stress. We suggest that the method of estimating Ndfa using grain tissue (Ndfa-G) could be applied in bean breeding programs to improve SNF ability. Using this method of Ndfa-G, we identified four bean lines (RCB 593, SEA 15, NCB 226 and BFS 29) that combine greater SNF ability with greater grain yield under drought stress and these could serve as potential

Refining As-cast β-Ti Grains Through ZrN Inoculation

NASA Astrophysics Data System (ADS)

Qiu, Dong; Zhang, Duyao; Easton, Mark A.; St John, David H.; Gibson, Mark A.

2018-03-01

The columnar-to-equiaxed transition and remarkable refinement of β-Ti grains occur in an as-cast Ti-13Mo alloy when a new grain refiner, ZrN, was inoculated at a nitrogen level as low as 0.4 wt pct. The grain refining effect is attributed to in situ-formed TiN particles that provide active nucleation sites and solute Zr that promotes constitutional supercooling. Reproducible orientation relationships were identified between TiN nucleants and β-Ti matrix, and well explained by the edge-to-edge matching model.

Investigating Nitrogen Pollution: Activities and Models.

ERIC Educational Resources Information Center

Green Teacher, 2000

2000-01-01

Introduces activities on nitrogen, nitrogen pollution from school commuters, nitrogen response in native and introduced species, and nutrient loading models. These activities help students determine the nitrogen contribution from their parents' cars, test native plant responses to nitrogen, and experiment with the results of removing water from…

An Expanded Analysis of Nitrogen Ice Convection in Sputnik Planum

NASA Astrophysics Data System (ADS)

Umurhan, Orkan M.; Lyra, Wladimir; Wong, Teresa; McKinnon, William B.; Nimmo, Francis; Howard, Alan D.; Moore, Jeffrey M.; Binzel, Richard; White, Oliver; Stern, S. Alan; Ennico, Kimberly; Olkin, Catherine B.; Weaver, Harold A.; Young, Leslie; New Horizons Geology and Geophysics Science Team

2016-10-01

The New Horizons close-encounter flyby of Pluto revealed 20-35 km scale ovoid patterns on the informally named Sputnik Planum. These features have been recently interpreted and shown to arise from the action of solid-state convection of (predominantly) nitrogen ice driven by Pluto's geothermal gradient. One of the major uncertainties in the convection physics centers on the temperature and grain-size dependency of nitrogen ice rheology, which has strong implications for the overturn times of the convecting ice. Assuming nitrogen ice in Sputnik Planum rests on a passive water ice bedrock that conducts Pluto's interior heat flux, and, given the uncertainty of the grain-size distribution of the nitrogen ice in Sputnik Planum, we examine a suite of two-dimensional convection models that take into account the thermal contact between the nitrogen ice layer and the conducting water-ice bedrock for a given emergent geothermal flux. We find for nitrogen ice layers several km deep, the emerging convection efficiently cools the nitrogen-ice water-ice bedrock interface resulting in temperature differences across the convecting layer of 10-20 K (at most) regardless of layer depth. For grain sizes ranging from 0.01 mm to 5 mm the resulting horizontal size to depth ratios of the emerging convection patterns go from 4:1 up to 6:1, suggesting that the nitrogen ice layer in Sputnik Planum may be anywhere between 3.5 and 8 km deep. Such depths are consistent with Sputnik Planum being a large impact basin (in a relative sense) analogous to Hellas on Mars. In this grain-size range we also find, (i) the calculated cell overturn times are anywhere from 1e4 to 5e5 yrs and, (ii) there is a distinct transition from steady state to time dependent convection.

Multiscale Modeling of Grain-Boundary Fracture: Cohesive Zone Models Parameterized From Atomistic Simulations

NASA Technical Reports Server (NTRS)

Glaessgen, Edward H.; Saether, Erik; Phillips, Dawn R.; Yamakov, Vesselin

2006-01-01

A multiscale modeling strategy is developed to study grain boundary fracture in polycrystalline aluminum. Atomistic simulation is used to model fundamental nanoscale deformation and fracture mechanisms and to develop a constitutive relationship for separation along a grain boundary interface. The nanoscale constitutive relationship is then parameterized within a cohesive zone model to represent variations in grain boundary properties. These variations arise from the presence of vacancies, intersticies, and other defects in addition to deviations in grain boundary angle from the baseline configuration considered in the molecular dynamics simulation. The parameterized cohesive zone models are then used to model grain boundaries within finite element analyses of aluminum polycrystals.

A UNIFIED MODEL OF GRAIN ALIGNMENT: RADIATIVE ALIGNMENT OF INTERSTELLAR GRAINS WITH MAGNETIC INCLUSIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoang, Thiem; Lazarian, A.

The radiative torque (RAT) alignment of interstellar grains with ordinary paramagnetic susceptibilities has been supported by earlier studies. The alignment of such grains depends on the so-called RAT parameter q {sup max}, which is determined by the grain shape. In this paper, we elaborate on our model of RAT alignment for grains with enhanced magnetic susceptibility due to iron inclusions, such that RAT alignment is magnetically enhanced, which we term the MRAT mechanism. Such grains can be aligned with high angular momentum at the so-called high- J attractor points, achieving a high degree of alignment. Using our analytical model ofmore » RATs, we derive the critical value of the magnetic relaxation parameter δ {sub m} to produce high- J attractor points as functions of q {sup max} and the anisotropic radiation angle relative to the magnetic field ψ . We find that if about 10% of the total iron abundance present in silicate grains is forming iron clusters, this is sufficient to produce high- J attractor points for all reasonable values of q {sup max}. To calculate the degree of grain alignment, we carry out numerical simulations of MRAT alignment by including stochastic excitations from gas collisions and magnetic fluctuations. We show that large grains can achieve perfect alignment when the high- J attractor point is present, regardless of the values of q {sup max}. Our obtained results pave the way for the physical modeling of polarized thermal dust emission as well as magnetic dipole emission. We also find that millimeter-sized grains in accretion disks may be aligned with the magnetic field if they are incorporated with iron nanoparticles.« less

Kinetic Modeling of Sunflower Grain Filling and Fatty Acid Biosynthesis

PubMed Central

Durruty, Ignacio; Aguirrezábal, Luis A. N.; Echarte, María M.

2016-01-01

Grain growth and oil biosynthesis are complex processes that involve various enzymes placed in different sub-cellular compartments of the grain. In order to understand the mechanisms controlling grain weight and composition, we need mathematical models capable of simulating the dynamic behavior of the main components of the grain during the grain filling stage. In this paper, we present a non-structured mechanistic kinetic model developed for sunflower grains. The model was first calibrated for sunflower hybrid ACA855. The calibrated model was able to predict the theoretical amount of carbohydrate equivalents allocated to the grain, grain growth and the dynamics of the oil and non-oil fraction, while considering maintenance requirements and leaf senescence. Incorporating into the model the serial-parallel nature of fatty acid biosynthesis permitted a good representation of the kinetics of palmitic, stearic, oleic, and linoleic acids production. A sensitivity analysis showed that the relative influence of input parameters changed along grain development. Grain growth was mostly affected by the specific growth parameter (μ′) while fatty acid composition strongly depended on their own maximum specific rate parameters. The model was successfully applied to two additional hybrids (MG2 and DK3820). The proposed model can be the first building block toward the development of a more sophisticated model, capable of predicting the effects of environmental conditions on grain weight and composition, in a comprehensive and quantitative way. PMID:27242809

Hormonal Changes in the Grains of Rice Subjected to Water Stress during Grain Filling1

PubMed Central

Yang, Jianchang; Zhang, Jianhua; Wang, Zhiqing; Zhu, Qingsen; Wang, Wei

2001-01-01

Lodging-resistant rice (Oryza sativa) cultivars usually show slow grain filling when nitrogen is applied in large amounts. This study investigated the possibility that a hormonal change may mediate the effect of water deficit that enhances whole plant senescence and speeds up grain filling. Two rice cultivars showing high lodging resistance and slow grain filling were field grown and applied with either normal or high amount nitrogen (HN) at heading. Well-watered and water-stressed (WS) treatments were imposed 9 days post anthesis to maturity. Results showed that WS increased partitioning of fixed 14CO2 into grains, accelerated the grain filling rate but shortened the grain filling period, whereas the HN did the opposite way. Cytokinin (zeatin + zeatin riboside) and indole-3-acetic acid contents in the grains transiently increased at early filling stage and WS treatments hastened their declines at the late grain filling stage. Gibberellins (GAs; GA1 + GA4) in the grains were also high at early grain filling but HN enhanced, whereas WS substantially reduced, its accumulation. Opposite to GAs, abscisic acid (ABA) in the grains was low at early grain filling but WS remarkably enhanced its accumulation. The peak values of ABA were significantly correlated with the maximum grain filling rates (r = 0.92**, P < 0.01) and the partitioning of fixed 14C into grains (r = 0.95**, P < 0.01). Exogenously applied ABA on pot-grown HN rice showed similar results as those by WS. Results suggest that an altered hormonal balance in rice grains by water stress during grain filling, especially a decrease in GAs and an increase in ABA, enhances the remobilization of prestored carbon to the grains and accelerates the grain filling rate. PMID:11553759

Effects of corn processing method and dietary inclusion of wet distiller's grain with solubles on carbon-nitrogen balance of finishing cattle

USDA-ARS?s Scientific Manuscript database

The growing ethanol industry in the Southern Great Plains has increased the use of wet distiller's grains with solubles (WDGS) in beef cattle finishing diets. Effects of corn processing method and WDGS on carbon (C) and nitrogen (N) balance were evaluated in four Jersey steers using respiration calo...

Film grain noise modeling in advanced video coding

NASA Astrophysics Data System (ADS)

Oh, Byung Tae; Kuo, C.-C. Jay; Sun, Shijun; Lei, Shawmin

2007-01-01

A new technique for film grain noise extraction, modeling and synthesis is proposed and applied to the coding of high definition video in this work. The film grain noise is viewed as a part of artistic presentation by people in the movie industry. On one hand, since the film grain noise can boost the natural appearance of pictures in high definition video, it should be preserved in high-fidelity video processing systems. On the other hand, video coding with film grain noise is expensive. It is desirable to extract film grain noise from the input video as a pre-processing step at the encoder and re-synthesize the film grain noise and add it back to the decoded video as a post-processing step at the decoder. Under this framework, the coding gain of the denoised video is higher while the quality of the final reconstructed video can still be well preserved. Following this idea, we present a method to remove film grain noise from image/video without distorting its original content. Besides, we describe a parametric model containing a small set of parameters to represent the extracted film grain noise. The proposed model generates the film grain noise that is close to the real one in terms of power spectral density and cross-channel spectral correlation. Experimental results are shown to demonstrate the efficiency of the proposed scheme.

An integrated soil-crop system model for water and nitrogen management in North China

PubMed Central

Liang, Hao; Hu, Kelin; Batchelor, William D.; Qi, Zhiming; Li, Baoguo

2016-01-01

An integrated model WHCNS (soil Water Heat Carbon Nitrogen Simulator) was developed to assess water and nitrogen (N) management in North China. It included five main modules: soil water, soil temperature, soil carbon (C), soil N, and crop growth. The model integrated some features of several widely used crop and soil models, and some modifications were made in order to apply the WHCNS model under the complex conditions of intensive cropping systems in North China. The WHCNS model was evaluated using an open access dataset from the European International Conference on Modeling Soil Water and N Dynamics. WHCNS gave better estimations of soil water and N dynamics, dry matter accumulation and N uptake than 14 other models. The model was tested against data from four experimental sites in North China under various soil, crop, climate, and management practices. Simulated soil water content, soil nitrate concentrations, crop dry matter, leaf area index and grain yields all agreed well with measured values. This study indicates that the WHCNS model can be used to analyze and evaluate the effects of various field management practices on crop yield, fate of N, and water and N use efficiencies in North China. PMID:27181364

Coarse-Grained and Atomistic Modeling of Polyimides

NASA Technical Reports Server (NTRS)

Clancy, Thomas C.; Hinkley, Jeffrey A.

2004-01-01

A coarse-grained model for a set of three polyimide isomers is developed. Each polyimide is comprised of BPDA (3,3,4,4' - biphenyltetracarboxylic dianhydride) and one of three APB isomers: 1,3-bis(4-aminophenoxy)benzene, 1,4-bis(4-aminophenoxy)benzene or 1,3-bis(3-aminophenoxy)benzene. The coarse-grained model is constructed as a series of linked vectors following the contour of the polymer backbone. Beads located at the midpoint of each vector define centers for long range interaction energy between monomer subunits. A bulk simulation of each coarse-grained polyimide model is performed with a dynamic Monte Carlo procedure. These coarsegrained models are then reverse-mapped to fully atomistic models. The coarse-grained models show the expected trends in decreasing chain dimensions with increasing meta linkage in the APB section of the repeat unit, although these differences were minor due to the relatively short chains simulated here. Considerable differences are seen among the dynamic Monte Carlo properties of the three polyimide isomers. Decreasing relaxation times are seen with increasing meta linkage in the APB section of the repeat unit.

The anaerobic potentially mineralizable nitrogen test as a tool for nitrogen management in the Midwest

USDA-ARS?s Scientific Manuscript database

The anaerobic potentially mineralizable nitrogen (PMNan) test is a tool that can improve estimations of mineralizable nitrogen (N) and enhance nitrogen use efficiency. This tool may also help improve predictions of N uptake, grain yield, and the economic optimum nitrogen rate (EONR) of corn (Zea ma...

A grain boundary damage model for delamination

NASA Astrophysics Data System (ADS)

Messner, M. C.; Beaudoin, A. J.; Dodds, R. H.

2015-07-01

Intergranular failure in metallic materials represents a multiscale damage mechanism: some feature of the material microstructure triggers the separation of grain boundaries on the microscale, but the intergranular fractures develop into long cracks on the macroscale. This work develops a multiscale model of grain boundary damage for modeling intergranular delamination—a failure of one particular family of grain boundaries sharing a common normal direction. The key feature of the model is a physically-consistent and mesh independent, multiscale scheme that homogenizes damage at many grain boundaries on the microscale into a single damage parameter on the macroscale to characterize material failure across a plane. The specific application of the damage framework developed here considers delamination failure in modern Al-Li alloys. However, the framework may be readily applied to other metals or composites and to other non-delamination interface geometries—for example, multiple populations of material interfaces with different geometric characteristics.

Species distribution model transferability and model grain size - finer may not always be better.

PubMed

Manzoor, Syed Amir; Griffiths, Geoffrey; Lukac, Martin

2018-05-08

Species distribution models have been used to predict the distribution of invasive species for conservation planning. Understanding spatial transferability of niche predictions is critical to promote species-habitat conservation and forecasting areas vulnerable to invasion. Grain size of predictor variables is an important factor affecting the accuracy and transferability of species distribution models. Choice of grain size is often dependent on the type of predictor variables used and the selection of predictors sometimes rely on data availability. This study employed the MAXENT species distribution model to investigate the effect of the grain size on model transferability for an invasive plant species. We modelled the distribution of Rhododendron ponticum in Wales, U.K. and tested model performance and transferability by varying grain size (50 m, 300 m, and 1 km). MAXENT-based models are sensitive to grain size and selection of variables. We found that over-reliance on the commonly used bioclimatic variables may lead to less accurate models as it often compromises the finer grain size of biophysical variables which may be more important determinants of species distribution at small spatial scales. Model accuracy is likely to increase with decreasing grain size. However, successful model transferability may require optimization of model grain size.

Organic Model of Interstellar Grains

NASA Astrophysics Data System (ADS)

Yabushita, S.; Inagaki, T.; Kawabe, T.; Wada, K.

1987-04-01

Extinction efficiency of grains is calculated from the Mie formula on the premise that the grains are of organic composition. The optical constants adopted for the calculations are those of E. coli, polystyrene and bovine albumin. The grain radius a is assumed to obey a distribution of the form N(a) ∝ a-α and the value of α is chosen so as to make the calculated extinction curve match the observed interstellar extinction curve. Although the calculated curve gives a reasonably good fit to the observed extinction curve for wavelengths less than 2100 Å, at longer wavelength regions, agreement is poor. It is concluded that another component is required for the organic model to be viable.

Benchmarking carbon-nitrogen interactions in Earth System Models to observations: An inter-comparison of nitrogen limitation in global land surface models with carbon and nitrogen cycles (CLM-CN and O-CN)

NASA Astrophysics Data System (ADS)

Thomas, R. Q.; Zaehle, S.; Templer, P. H.; Goodale, C. L.

2011-12-01

Predictions of climate change depend on accurately modeling the feedbacks among the carbon cycle, nitrogen cycle, and climate system. Several global land surface models have shown that nitrogen limitation determines how land carbon fluxes respond to rising CO2, nitrogen deposition, and climate change, thereby influencing predictions of climate change. However, the magnitude of the carbon-nitrogen-climate feedbacks varies considerably by model, leading to critical and timely questions of why they differ and how they compare to field observations. To address these questions, we initiated a model inter-comparison of spatial patterns and drivers of nitrogen limitation. The experiment assessed the regional consequences of sustained nitrogen additions in a set of 25-year global nitrogen fertilization simulations. The model experiments were designed to cover effects from small changes in nitrogen inputs associated with plausible increases in nitrogen deposition to large changes associated with field-based nitrogen fertilization experiments. The analyses of model simulations included assessing the geographically varying degree of nitrogen limitation on plant and soil carbon cycling and the mechanisms underlying model differences. Here, we present results from two global land-surface models (CLM-CN and O-CN) with differing approaches to modeling carbon-nitrogen interactions. The predictions from each model were compared to a set of globally distributed observational data that includes nitrogen fertilization experiments, 15N tracer studies, small catchment nitrogen input-output studies, and syntheses across nitrogen deposition gradients. Together these datasets test many aspects of carbon-nitrogen coupling and are able to differentiate between the two models. Overall, this study is the first to explicitly benchmark carbon and nitrogen interactions in Earth System Models using a range of observations and is a foundation for future inter-comparisons.

Relationship of nitrogen use efficiency with the activities of enzymes involved in nitrogen uptake and assimilation of finger millet genotypes grown under different nitrogen inputs.

PubMed

Gupta, Nidhi; Gupta, Atul K; Gaur, Vikram S; Kumar, Anil

2012-01-01

Nitrogen responsiveness of three-finger millet genotypes (differing in their seed coat colour) PRM-1 (brown), PRM-701 (golden), and PRM-801 (white) grown under different nitrogen doses was determined by analyzing the growth, yield parameters and activities of nitrate reductase (NR), glutamine synthetase (GS), glutamate synthase; GOGAT, and glutamate dehydrogenase (GDH) at different developmental stages. High nitrogen use efficiency and nitrogen utilization efficiency were observed in PRM-1 genotype, whereas high nitrogen uptake efficiency was observed in PRM-801 genotype. At grain filling nitrogen uptake efficiency in PRM-1 negatively correlated with NR, GS, GOGAT activities whereas it was positively correlated in PRM-701 and PRM-801, however, GDH showed a negative correlation. Growth and yield parameters indicated that PRM-1 responds well at high nitrogen conditions while PRM-701 and PRM-801 respond well at normal and low nitrogen conditions respectively. The study indicates that PRM-1 is high nitrogen responsive and has high nitrogen use efficiency, whereas golden PRM-701 and white PRM-801 are low nitrogen responsive genotypes and have low nitrogen use efficiency. However, the crude grain protein content was higher in PRM-801 genotype followed by PRM-701 and PRM-1, indicating negative correlation of nitrogen use efficiency with source to sink relationship in terms of seed protein content.

Assessment of MARMOT Grain Growth Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fromm, B.; Zhang, Y.; Schwen, D.

2015-12-01

This report assesses the MARMOT grain growth model by comparing modeling predictions with experimental results from thermal annealing. The purpose here is threefold: (1) to demonstrate the validation approach of using thermal annealing experiments with non-destructive characterization, (2) to test the reconstruction capability and computation efficiency in MOOSE, and (3) to validate the grain growth model and the associated parameters that are implemented in MARMOT for UO 2. To assure a rigorous comparison, the 2D and 3D initial experimental microstructures of UO 2 samples were characterized using non-destructive Synchrotron x-ray. The same samples were then annealed at 2273K for grainmore » growth, and their initial microstructures were used as initial conditions for simulated annealing at the same temperature using MARMOT. After annealing, the final experimental microstructures were characterized again to compare with the results from simulations. So far, comparison between modeling and experiments has been done for 2D microstructures, and 3D comparison is underway. The preliminary results demonstrated the usefulness of the non-destructive characterization method for MARMOT grain growth model validation. A detailed analysis of the 3D microstructures is in progress to fully validate the current model in MARMOT.« less

Chesapeake Bay nitrogen fluxes derived from a land-estuarine ocean biogeochemical modeling system: Model description, evaluation, and nitrogen budgets.

PubMed

Feng, Yang; Friedrichs, Marjorie A M; Wilkin, John; Tian, Hanqin; Yang, Qichun; Hofmann, Eileen E; Wiggert, Jerry D; Hood, Raleigh R

2015-08-01

The Chesapeake Bay plays an important role in transforming riverine nutrients before they are exported to the adjacent continental shelf. Although the mean nitrogen budget of the Chesapeake Bay has been previously estimated from observations, uncertainties associated with interannually varying hydrological conditions remain. In this study, a land-estuarine-ocean biogeochemical modeling system is developed to quantify Chesapeake riverine nitrogen inputs, within-estuary nitrogen transformation processes and the ultimate export of nitrogen to the coastal ocean. Model skill was evaluated using extensive in situ and satellite-derived data, and a simulation using environmental conditions for 2001-2005 was conducted to quantify the Chesapeake Bay nitrogen budget. The 5 year simulation was characterized by large riverine inputs of nitrogen (154 × 10 9  g N yr -1 ) split roughly 60:40 between inorganic:organic components. Much of this was denitrified (34 × 10 9  g N yr -1 ) and buried (46 × 10 9  g N yr -1 ) within the estuarine system. A positive net annual ecosystem production for the bay further contributed to a large advective export of organic nitrogen to the shelf (91 × 10 9  g N yr -1 ) and negligible inorganic nitrogen export. Interannual variability was strong, particularly for the riverine nitrogen fluxes. In years with higher than average riverine nitrogen inputs, most of this excess nitrogen (50-60%) was exported from the bay as organic nitrogen, with the remaining split between burial, denitrification, and inorganic export to the coastal ocean. In comparison to previous simulations using generic shelf biogeochemical model formulations inside the estuary, the estuarine biogeochemical model described here produced more realistic and significantly greater exports of organic nitrogen and lower exports of inorganic nitrogen to the shelf.

Chesapeake Bay nitrogen fluxes derived from a land‐estuarine ocean biogeochemical modeling system: Model description, evaluation, and nitrogen budgets

PubMed Central

Friedrichs, Marjorie A. M.; Wilkin, John; Tian, Hanqin; Yang, Qichun; Hofmann, Eileen E.; Wiggert, Jerry D.; Hood, Raleigh R.

2015-01-01

Abstract The Chesapeake Bay plays an important role in transforming riverine nutrients before they are exported to the adjacent continental shelf. Although the mean nitrogen budget of the Chesapeake Bay has been previously estimated from observations, uncertainties associated with interannually varying hydrological conditions remain. In this study, a land‐estuarine‐ocean biogeochemical modeling system is developed to quantify Chesapeake riverine nitrogen inputs, within‐estuary nitrogen transformation processes and the ultimate export of nitrogen to the coastal ocean. Model skill was evaluated using extensive in situ and satellite‐derived data, and a simulation using environmental conditions for 2001–2005 was conducted to quantify the Chesapeake Bay nitrogen budget. The 5 year simulation was characterized by large riverine inputs of nitrogen (154 × 109 g N yr−1) split roughly 60:40 between inorganic:organic components. Much of this was denitrified (34 × 109 g N yr−1) and buried (46 × 109 g N yr−1) within the estuarine system. A positive net annual ecosystem production for the bay further contributed to a large advective export of organic nitrogen to the shelf (91 × 109 g N yr−1) and negligible inorganic nitrogen export. Interannual variability was strong, particularly for the riverine nitrogen fluxes. In years with higher than average riverine nitrogen inputs, most of this excess nitrogen (50–60%) was exported from the bay as organic nitrogen, with the remaining split between burial, denitrification, and inorganic export to the coastal ocean. In comparison to previous simulations using generic shelf biogeochemical model formulations inside the estuary, the estuarine biogeochemical model described here produced more realistic and significantly greater exports of organic nitrogen and lower exports of inorganic nitrogen to the shelf. PMID:27668137

Animal model of grain worker's lung.

PubMed Central

Stepner, N; Broder, I; Baumal, R

1986-01-01

We examined the light microscopic changes in the lungs of rabbits exposed to grain dust for variable periods of time, to determine whether an animal model of grain worker's lung could be developed. Experimental animals were exposed to grain dust at a concentration of 20 mg/m3 for 7 hr/day, 5 days/week, for up to 6 months. The lungs of these rabbits demonstrated a granulomatous interstitial pneumonitis associated with exudation of mononuclear cells into the alveoli and conducting airways. These changes appeared within 5 days of the onset of exposure and reached a peak at 3 weeks but were sustained through the longest exposure interval. No abnormalities were observed in the lungs of control rabbits. These results show three points of consistency with those obtained in epidemiologic studies of grain elevator workers. First, the rapid appearance of the experimental changes suggests that the mechanism of tissue injury may not be immunologic. Second, the occurrence of the histopathologic alterations in the interstitium, alveoli, and airways corresponds with the combined restrictive and obstructive ventilatory defect described in the human epidemiologic studies. Third, the absence of lung fibrosis in rabbits exposed to dust for 6 months suggests that the pneumonitis is reversible. Thus this experimental model shows promise of helping to clarify the nature and mechanism of the adverse pulmonary effects of grain dust. Images FIGURE 1. FIGURE 2. PMID:3709485

Laboratory analogues simulating Titan's atmospheric aerosols: Compared chemical compositions of grains and thin films

NASA Astrophysics Data System (ADS)

Carrasco, Nathalie; Jomard, François; Vigneron, Jackie; Etcheberry, Arnaud; Cernogora, Guy

2016-09-01

Two sorts of solid organic samples can be produced in laboratory experiments simulating Titan's atmospheric reactivity: grains in the volume and thin films on the reactor walls. We expect that grains are more representative of Titan's atmospheric aerosols, but films are used to provide optical indices for radiative models of Titan's atmosphere. The aim of the present study is to address if these two sorts of analogues are chemically equivalent or not, when produced in the same N2-CH4 plasma discharge. The chemical compositions of both these materials are measured by using elemental analysis, XPS analysis and Secondary Ion Mass Spectrometry. The main parameter probed is the CH4/N2 ratio to explore various possible chemical regimes. We find that films are homogeneous but significantly less rich in nitrogen and hydrogen than grains produced in the same experimental conditions. This surprising difference in their chemical compositions could be explained by the efficient etching occurring on the films, which stay in the discharge during the whole plasma duration, whereas the grains are ejected after a few minutes. The higher nitrogen content in the grains possibly involves a higher optical absorption than the one measured on the films, with a possible impact on Titan's radiative models.

Modelling grain growth in the framework of Rational Extended Thermodynamics

NASA Astrophysics Data System (ADS)

Kertsch, Lukas; Helm, Dirk

2016-05-01

Grain growth is a significant phenomenon for the thermomechanical processing of metals. Since the mobility of the grain boundaries is thermally activated and energy stored in the grain boundaries is released during their motion, a mutual interaction with the process conditions occurs. To model such phenomena, a thermodynamic framework for the representation of thermomechanical coupling phenomena in metals including a microstructure description is required. For this purpose, Rational Extended Thermodynamics appears to be a useful tool. We apply an entropy principle to derive a thermodynamically consistent model for grain coarsening due to the growth and shrinkage of individual grains. Despite the rather different approaches applied, we obtain a grain growth model which is similar to existing ones and can be regarded as a thermodynamic extension of that by Hillert (1965) to more general systems. To demonstrate the applicability of the model, we compare our simulation results to grain growth experiments in pure copper by different authors, which we are able to reproduce very accurately. Finally, we study the implications of the energy release due to grain growth on the energy balance. The present unified approach combining a microstructure description and continuum mechanics is ready to be further used to develop more elaborate material models for complex thermo-chemo-mechanical coupling phenomena.

Effect of timing and type of supplementary grain on herbage intake, nitrogen utilization and milk production in dairy cows grazed on perennial ryegrass pasture from evening to morning.

PubMed

Ueda, Koichiro; Mitani, Tomohiro; Kondo, Seiji

2017-01-01

The present study aimed to clarify the effect of timing and type of supplementary grain in grazing dairy cows on herbage dry matter intake (HDMI), nitrogen utilization and milk production. Eight lactating cows were allowed to graze from evening to morning during three seasonal periods (spring, summer, autumn). They were randomly allocated to four treatments (timing: pre- (Pre) or post-grazing (Post), for large grain allotments consisting of 75% of daily grain offered; grain type: barley or corn) in 4 × 4 Latin square designs in each period. In the spring period, HDMI was greater for cows fed corn than those fed barley (P = 0.005), whereas cows in the Pre treatment had a similar HDMI, higher (P = 0.049) urinary purine derivative concentration and greater (P = 0.004) milk yield compared with cows in the Post treatment. In the summer and autumn periods, timing treatments did not affect HDMI, nitrogen utilization or milk production, but cows supplemented with barley had higher urinary purine derivatives concentration (P < 0.05) and milk yield (P < 0.05) compared with those supplemented with corn. The results indicate that large grain allotments immediately before evening grazing during early grazing seasons increased ruminal microbial protein synthesis and milk production without reducing HDMI regardless of grain type. © 2016 Japanese Society of Animal Science.

Winter wheat response to irrigation, nitrogen fertilization, and cold hazards in the Community Land Model 5

NASA Astrophysics Data System (ADS)

Lu, Y.

2017-12-01

Winter wheat is a staple crop for global food security, and is the dominant vegetation cover for a significant fraction of earth's croplands. As such, it plays an important role in soil carbon balance, and land-atmosphere interactions in these key regions. Accurate simulation of winter wheat growth is not only crucial for future yield prediction under changing climate, but also for understanding the energy and water cycles for winter wheat dominated regions. A winter wheat growth model has been developed in the Community Land Model 4.5 (CLM4.5), but its responses to irrigation and nitrogen fertilization have not been validated. In this study, I will validate winter wheat growth response to irrigation and nitrogen fertilization at five winter wheat field sites (TXLU, KSMA, NESA, NDMA, and ABLE) in North America, which were originally designed to understand winter wheat response to nitrogen fertilization and water treatments (4 nitrogen levels and 3 irrigation regimes). I also plan to further update the linkages between winter wheat yield and cold hazards. The previous cold damage function only indirectly affects yield through reduction on leaf area index (LAI) and hence photosynthesis, such approach could sometimes produce an unwanted higher yield when the reduced LAI saved more nutrient in the grain fill stage.

Modeling nitrogen fluxes in Germany - where does the nitrogen go?

NASA Astrophysics Data System (ADS)

Klement, Laura; Bach, Martin; Breuer, Lutz

2016-04-01

According to the latest inventory of the EU Water Framework Directive, 26.3% of German groundwater bodies are in a poor chemical state regarding nitrate. Additionally, the EU initiated infringement proceedings against Germany for not meeting the quality standards of the EU Nitrate Directive. Agriculture has been determined as the main source of nitrate pollution due to over-fertilization and regionally high density of livestock farming. The nitrogen balance surplus is commonly used as an indicator characterizing the potential of nitrate leaching into groundwater bodies and thus also serves as a foundation to introduce legislative restrictions or to monitor the success of mitigation measures. Currently, there is an ongoing discussion which measures are suitable for reducing the risk of nitrate leaching and also to what extent. However, there is still uncertainty about just how much the nitrogen surplus has to be reduced to meet the groundwater quality standards nationwide. Therefore, the aims of our study were firstly to determine the level of the nitrogen surplus that would be acceptable at the utmost and secondly whether the currently discussed target value of 30 kg N per hectare agricultural land for the soil surface nitrogen balance would be sufficient. The models MONERIS (Modeling Nutrient Emissions in River System) and MoRE (Modelling of Regionalized Emissions), the latter based on the first, are commonly used for estimating nitrogen loads into the river system in Germany at the mesoscale, as well as the effect of mitigation measures in the context of the EU directive 2008/105/EC (Environmental quality standards applicable to surface water). We used MoRE to calculate nitrate concentration for 2759 analytical units in Germany. Main factors are the surplus of the soil surface nitrogen balance, the percolation rate and an exponent representing the denitrification in the vadose zone. The modeled groundwater nitrate concentrations did not correspond to the regional

Modeling Micro-cracking Behavior of Bukit Timah Granite Using Grain-Based Model

NASA Astrophysics Data System (ADS)

Peng, Jun; Wong, Louis Ngai Yuen; Teh, Cee Ing; Li, Zhihuan

2018-01-01

Rock strength and deformation behavior has long been recognized to be closely related to the microstructure and the associated micro-cracking process. A good understanding of crack initiation and coalescence mechanisms will thus allow us to account for the variation of rock strength and deformation properties from a microscopic view. This paper numerically investigates the micro-cracking behavior of Bukit Timah granite by using a grain-based modeling approach. First, the principles of grain-based model adopted in the two-dimensional Particle Flow Code and the numerical model generation procedure are reviewed. The micro-parameters of the numerical model are then calibrated to match the macro-properties of the rock obtained from tension and compression tests in the laboratory. The simulated rock properties are in good agreement with the laboratory test results with the errors less than ±6%. Finally, the calibrated model is used to study the micro-cracking behavior and the failure modes of the rock under direct tension and under compression with different confining pressures. The results reveal that when the numerical model is loaded in direct tension, only grain boundary tensile cracks are generated, and the simulated macroscopic fracture agrees well with the results obtained in laboratory tests. When the model is loaded in compression, the ratio of grain boundary tensile cracks to grain boundary shear cracks decreases with the increase in confining pressure. In other words, the results show that as the confining pressure increases, the failure mechanism changes from tension to shear. The simulated failure mode of the model changes from splitting to shear as the applied confining pressure gradually increases, which is comparable with that observed in laboratory tests. The grain-based model used in this study thus appears promising for further investigation of microscopic and macroscopic behavior of crystalline rocks under different loading conditions.

A meteorologically driven grain sorghum stress indicator model

NASA Technical Reports Server (NTRS)

Taylor, T. W.; Ravet, F. W. (Principal Investigator)

1981-01-01

A grain sorghum soil moisture and temperature stress model is described. It was developed to serve as a meteorological data filter to alert commodity analysts to potential stress conditions and crop phenology in selected grain sorghum production areas. The model also identifies optimum conditions on a daily basis and planting/harvest problems associated with poor tractability.

A simple phenomenological model for grain clustering in turbulence

NASA Astrophysics Data System (ADS)

Hopkins, Philip F.

2016-01-01

We propose a simple model for density fluctuations of aerodynamic grains, embedded in a turbulent, gravitating gas disc. The model combines a calculation for the behaviour of a group of grains encountering a single turbulent eddy, with a hierarchical approximation of the eddy statistics. This makes analytic predictions for a range of quantities including: distributions of grain densities, power spectra and correlation functions of fluctuations, and maximum grain densities reached. We predict how these scale as a function of grain drag time ts, spatial scale, grain-to-gas mass ratio tilde{ρ }, strength of turbulence α, and detailed disc properties. We test these against numerical simulations with various turbulence-driving mechanisms. The simulations agree well with the predictions, spanning ts Ω ˜ 10-4-10, tilde{ρ }˜ 0{-}3, α ˜ 10-10-10-2. Results from `turbulent concentration' simulations and laboratory experiments are also predicted as a special case. Vortices on a wide range of scales disperse and concentrate grains hierarchically. For small grains this is most efficient in eddies with turnover time comparable to the stopping time, but fluctuations are also damped by local gas-grain drift. For large grains, shear and gravity lead to a much broader range of eddy scales driving fluctuations, with most power on the largest scales. The grain density distribution has a log-Poisson shape, with fluctuations for large grains up to factors ≳1000. We provide simple analytic expressions for the predictions, and discuss implications for planetesimal formation, grain growth, and the structure of turbulence.

Hidden Nickel Deficiency? Nickel Fertilization via Soil Improves Nitrogen Metabolism and Grain Yield in Soybean Genotypes.

PubMed

Siqueira Freitas, Douglas; Wurr Rodak, Bruna; Rodrigues Dos Reis, André; de Barros Reis, Fabio; Soares de Carvalho, Teotonio; Schulze, Joachim; Carbone Carneiro, Marco A; Guimarães Guilherme, Luiz R

2018-01-01

Nickel (Ni)-a component of urease and hydrogenase-was the latest nutrient to be recognized as an essential element for plants. However, to date there are no records of Ni deficiency for annual species cultivated under field conditions, possibly because of the non-appearance of obvious and distinctive symptoms, i.e., a hidden (or latent) deficiency. Soybean, a crop cultivated on soils poor in extractable Ni, has a high dependence on biological nitrogen fixation (BNF), in which Ni plays a key role. Thus, we hypothesized that Ni fertilization in soybean genotypes results in a better nitrogen physiological function and in higher grain production due to the hidden deficiency of this micronutrient. To verify this hypothesis, two simultaneous experiments were carried out, under greenhouse and field conditions, with Ni supply of 0.0 or 0.5 mg of Ni kg -1 of soil. For this, we used 15 soybean genotypes and two soybean isogenic lines (urease positive, Eu3 ; urease activity-null, eu3-a , formerly eu3-e1 ). Plants were evaluated for yield, Ni and N concentration, photosynthesis, and N metabolism. Nickel fertilization resulted in greater grain yield in some genotypes, indicating the hidden deficiency of Ni in both conditions. Yield gains of up to 2.9 g per plant in greenhouse and up to 1,502 kg ha -1 in field conditions were associated with a promoted N metabolism, namely, leaf N concentration, ammonia, ureides, urea, and urease activity, which separated the genotypes into groups of Ni responsiveness. Nickel supply also positively affected photosynthesis in the genotypes, never causing detrimental effects, except for the eu3-a mutant, which due to the absence of ureolytic activity accumulated excess urea in leaves and had reduced yield. In summary, the effect of Ni on the plants was positive and the extent of this effect was controlled by genotype-environment interaction. The application of 0.5 mg kg -1 of Ni resulted in safe levels of this element in grains for human health

Stable carbon and nitrogen isotopes and quality traits of fossil cereal grains provide clues on sustainability at the beginnings of Mediterranean agriculture.

PubMed

Aguilera, Mònica; Araus, José Luis; Voltas, Jordi; Rodríguez-Ariza, Maria Oliva; Molina, Fernando; Rovira, Núria; Buxó, Ramon; Ferrio, Juan Pedro

2008-06-01

We present a novel approach to study the sustainability of ancient Mediterranean agriculture that combines the measurement of carbon isotope discrimination (Delta(13)C) and nitrogen isotope composition (delta(15)N) along with the assessment of quality traits in fossil cereal grains. Charred grains of naked wheat and barley were recovered in Los Castillejos, an archaeological site in SE Spain, with a continuous occupation of ca. 1500 years starting soon after the origin of agriculture (ca. 4000 BCE) in the region. Crop water status and yield were estimated from Delta(13)C and soil fertility and management practices were assessed from the delta(15)N and N content of grains. The original grain weight was inferred from grain dimensions and grain N content was assessed after correcting N concentration for the effect of carbonisation. Estimated water conditions (i.e. rainfall) during crop growth remained constant for the entire period. However, the grain size and grain yield decreased progressively during the first millennium after the onset of agriculture, regardless of the species, with only a slight recovery afterwards. Minimum delta(15)N values and grain N content were also recorded in the later periods of site occupation. Our results indicate a progressive loss of soil fertility, even when the amount of precipitation remained steady, thereby indicating the unsustainable nature of early agriculture at this site in the Western Mediterranean Basin. In addition, several findings suggest that barley and wheat were cultivated separately, the former being restricted to marginal areas, coinciding with an increased focus on wheat cultivation. John Wiley & Sons, Ltd

Modelling grain-scattered ultrasound in austenitic stainless-steel welds: A hybrid model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nowers, O.; Duxbury, D. J.; Velichko, A.

2015-03-31

The ultrasonic inspection of austenitic stainless steel welds can be challenging due to their coarse grain structure, charaterised by preferentially oriented, elongated grains. The anisotropy of the weld is manifested as both a ‘steering’ of the beam and the back-scatter of energy due to the macroscopic granular structure of the weld. However, the influence of weld properties, such as mean grain size and orientation distribution, on the magnitude of scattered ultrasound is not well understood. A hybrid model has been developed to allow the study of grain-scatter effects in austenitic welds. An efficient 2D Finite Element (FE) method is usedmore » to calculate the complete scattering response from a single elliptical austenitic grain of arbitrary length and width as a function of the specific inspection frequency. A grain allocation model of the weld is presented to approximate the characteristic structures observed in austenitic welds and the complete scattering behaviour of each grain calculated. This model is incorporated into a semi-analytical framework for a single-element inspection of a typical weld in immersion. Experimental validation evidence is demonstrated indicating excellent qualitative agreement of SNR as a function of frequency and a minimum SNR difference of 2 dB at a centre frequency of 2.25 MHz. Additionally, an example Monte-Carlo study is presented detailing the variation of SNR as a function of the anisotropy distribution of the weld, and the application of confidence analysis to inform inspection development.« less

The Grain Structure of Castings: Some Aspects of Modelling

NASA Technical Reports Server (NTRS)

Hellawell, A.

1995-01-01

The efficacy of the modelling of the solidification of castings is typically tested against observed cooling curves and the final grain structures and sizes. Without thermo solutal convection, equiaxed grain formation is promoted by introduction of heterogeneous substrates into the melt, as grain refiners. With efficient thermo solutal convection, dendrite fragments from the mushy zone can act as an intrinsic source of equiaxed grains and resort to grain refining additions is unnecessary. The mechanisms of dendrite fragmentation and transport of these fragments are briefly considered.

Nitrogen chemistry on dust grains: the formation of hydroxylamine, precursor to glycine

NASA Astrophysics Data System (ADS)

Vidali, Gianfranco; Lemaire, Jean Louis; Shi, Jianming; Hopkins, Tyler; Garrod, Rob; He, Jiao

2015-08-01

In ices coating dust grains in molecular clouds, nitrogen-containing molecules - mostly NH3 - are present in sizable quantity, up to 15-20% with respect to water ice, the largest component. We studied the oxidation of ammonia in a series of experiments using beams of oxygen and ammonia in various configurations (co-deposition and sequential deposition with various NH3:O ratios). We detected the formation of hydroxylamine (NH2OH) and other products, depending on the degree of oxidation. A simulation of a dense cloud with input from experimental data shows that on and in ices at 14 K and with modest activation energy for reaction, NH2OH is easily formed and its abundance never falls below a tenth of the NH3 abundance. Strategies for detection of hydroxylamine in the ISM will be presented.This work is supported by the NSF Astronomy and Astrophysics Division (grant No.1311958 to G.V.). R.T.G. acknowledges the support of the NASA Astrophysics Theory Program (grant No. NNX11AC38G).

Hybrid continuum-coarse-grained modeling of erythrocytes

NASA Astrophysics Data System (ADS)

Lyu, Jinming; Chen, Paul G.; Boedec, Gwenn; Leonetti, Marc; Jaeger, Marc

2018-06-01

The red blood cell (RBC) membrane is a composite structure, consisting of a phospholipid bilayer and an underlying membrane-associated cytoskeleton. Both continuum and particle-based coarse-grained RBC models make use of a set of vertices connected by edges to represent the RBC membrane, which can be seen as a triangular surface mesh for the former and a spring network for the latter. Here, we present a modeling approach combining an existing continuum vesicle model with a coarse-grained model for the cytoskeleton. Compared to other two-component approaches, our method relies on only one mesh, representing the cytoskeleton, whose velocity in the tangential direction of the membrane may be different from that of the lipid bilayer. The finitely extensible nonlinear elastic (FENE) spring force law in combination with a repulsive force defined as a power function (POW), called FENE-POW, is used to describe the elastic properties of the RBC membrane. The mechanical interaction between the lipid bilayer and the cytoskeleton is explicitly computed and incorporated into the vesicle model. Our model includes the fundamental mechanical properties of the RBC membrane, namely fluidity and bending rigidity of the lipid bilayer, and shear elasticity of the cytoskeleton while maintaining surface-area and volume conservation constraint. We present three simulation examples to demonstrate the effectiveness of this hybrid continuum-coarse-grained model for the study of RBCs in fluid flows.

Particle models for discrete element modeling of bulk grain properties of wheat kernels

USDA-ARS?s Scientific Manuscript database

Recent research has shown the potential of discrete element method (DEM) in simulating grain flow in bulk handling systems. Research has also revealed that simulation of grain flow with DEM requires establishment of appropriate particle models for each grain type. This research completes the three-p...

Genetic Engineering of Maize (Zea mays L.) with Improved Grain Nutrients.

PubMed

Guo, Xiaotong; Duan, Xiaoguang; Wu, Yongzhen; Cheng, Jieshan; Zhang, Juan; Zhang, Hongxia; Li, Bei

2018-02-21

Cell-wall invertase plays important roles in the grain filling of crop plants. However, its functions in the improvement of grain nutrients have not been investigated. In this work, the stable expression of cell-wall-invertase-encoding genes from different plant species and the contents of total starch, protein, amino acid, nitrogen, lipid, and phosphorus were examined in transgenic maize plants. High expressions of the cell-wall-invertase gene conferred enhanced invertase activity and sugar content in transgenic plants, leading to increased grain yield and improved grain nutrients. Transgenic plants with high expressions of the transgene produced more total starch, protein, nitrogen, and essential amino acids in the seeds. Overall, the results indicate that the cell-wall-invertase gene can be used as a potential candidate for the genetic breeding of grain crops with both improved grain yield and quality.

Grain Surface Models and Data for Astrochemistry

NASA Astrophysics Data System (ADS)

Cuppen, H. M.; Walsh, C.; Lamberts, T.; Semenov, D.; Garrod, R. T.; Penteado, E. M.; Ioppolo, S.

2017-10-01

The cross-disciplinary field of astrochemistry exists to understand the formation, destruction, and survival of molecules in astrophysical environments. Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. A broad consensus has been reached in the astrochemistry community on how to suitably treat gas-phase processes in models, and also on how to present the necessary reaction data in databases; however, no such consensus has yet been reached for grain-surface processes. A team of {˜}25 experts covering observational, laboratory and theoretical (astro)chemistry met in summer of 2014 at the Lorentz Center in Leiden with the aim to provide solutions for this problem and to review the current state-of-the-art of grain surface models, both in terms of technical implementation into models as well as the most up-to-date information available from experiments and chemical computations. This review builds on the results of this workshop and gives an outlook for future directions.

Atmospheric nitrogen deposition to China: a model analysis on nitrogen budget and critical load exceedance

NASA Astrophysics Data System (ADS)

Zhao, Y.; Zhang, L.; Chen, Y.; Liu, X.; Xu, W.; Pan, Y.; Duan, L.

2016-12-01

We present a national-scale model analysis of the sources and processes of inorganic nitrogen deposition over China using the GEOS-Chem model at 1/2°×1/3° horizontal resolution. Averaged model results for 2008-2012 are evaluated with an ensemble of surface measurements of nitrogen wet deposition flux and concentration, and satellite measurements of tropospheric NO2 columns. Annual inorganic nitrogen deposition fluxes are shown to be generally less than 10 kg N ha-1 a-1 in the western China, 15-50 kg N ha-1 a-1 in the eastern China, and 15.6 kg N ha-1 a-1 averaged over China. The model simulates an annual total deposition flux of 16.4 Tg N to China, with 10.3 Tg N (63%) from reduced nitrogen (NHx) and 6.2 Tg N from oxidized nitrogen (NOy). Domestic anthropogenic sources contribute 86% of the total deposition; foreign anthropogenic sources 7% and natural sources 7%. Annually 23% of domestically emitted NH3 and 36% for NOx are exported out of China. We also find while nitrogen deposition to China is comparable to the nitrogen input from fertilizer application (16.5 Tg N a-1) on the national scale, it is much more widely distributed spatially. The deposition flux is also much higher than natural biological fixation (7.3 Tg N a-1). A comparison with estimates of nitrogen critical load for eutrophication indicates that about 40% of the land over China faces nitrogen critical load exceedances. However, 45% of the exceeding areas, mainly in Beijing-Tianjin-Hebei, Central China, East China, and South China, will not occur in the absence of nitrogen deposition, demonstrating the necessity of nitrogen emission controls to avoid potential negative ecological effects over these areas.

Grain-scale modeling and splash parametrization for aeolian sand transport.

PubMed

Lämmel, Marc; Dzikowski, Kamil; Kroy, Klaus; Oger, Luc; Valance, Alexandre

2017-02-01

The collision of a spherical grain with a granular bed is commonly parametrized by the splash function, which provides the velocity of the rebounding grain and the velocity distribution and number of ejected grains. Starting from elementary geometric considerations and physical principles, like momentum conservation and energy dissipation in inelastic pair collisions, we derive a rebound parametrization for the collision of a spherical grain with a granular bed. Combined with a recently proposed energy-splitting model [Ho et al., Phys. Rev. E 85, 052301 (2012)PLEEE81539-375510.1103/PhysRevE.85.052301] that predicts how the impact energy is distributed among the bed grains, this yields a coarse-grained but complete characterization of the splash as a function of the impact velocity and the impactor-bed grain-size ratio. The predicted mean values of the rebound angle, total and vertical restitution, ejection speed, and number of ejected grains are in excellent agreement with experimental literature data and with our own discrete-element computer simulations. We extract a set of analytical asymptotic relations for shallow impact geometries, which can readily be used in coarse-grained analytical modeling or computer simulations of geophysical particle-laden flows.

Toward a mechanistic modeling of nitrogen limitation on vegetation dynamics.

PubMed

Xu, Chonggang; Fisher, Rosie; Wullschleger, Stan D; Wilson, Cathy J; Cai, Michael; McDowell, Nate G

2012-01-01

Nitrogen is a dominant regulator of vegetation dynamics, net primary production, and terrestrial carbon cycles; however, most ecosystem models use a rather simplistic relationship between leaf nitrogen content and photosynthetic capacity. Such an approach does not consider how patterns of nitrogen allocation may change with differences in light intensity, growing-season temperature and CO(2) concentration. To account for this known variability in nitrogen-photosynthesis relationships, we develop a mechanistic nitrogen allocation model based on a trade-off of nitrogen allocated between growth and storage, and an optimization of nitrogen allocated among light capture, electron transport, carboxylation, and respiration. The developed model is able to predict the acclimation of photosynthetic capacity to changes in CO(2) concentration, temperature, and radiation when evaluated against published data of V(c,max) (maximum carboxylation rate) and J(max) (maximum electron transport rate). A sensitivity analysis of the model for herbaceous plants, deciduous and evergreen trees implies that elevated CO(2) concentrations lead to lower allocation of nitrogen to carboxylation but higher allocation to storage. Higher growing-season temperatures cause lower allocation of nitrogen to carboxylation, due to higher nitrogen requirements for light capture pigments and for storage. Lower levels of radiation have a much stronger effect on allocation of nitrogen to carboxylation for herbaceous plants than for trees, resulting from higher nitrogen requirements for light capture for herbaceous plants. As far as we know, this is the first model of complete nitrogen allocation that simultaneously considers nitrogen allocation to light capture, electron transport, carboxylation, respiration and storage, and the responses of each to altered environmental conditions. We expect this model could potentially improve our confidence in simulations of carbon-nitrogen interactions and the vegetation

Toward a Mechanistic Modeling of Nitrogen Limitation on Vegetation Dynamics

PubMed Central

Xu, Chonggang; Fisher, Rosie; Wullschleger, Stan D.; Wilson, Cathy J.; Cai, Michael; McDowell, Nate G.

2012-01-01

Nitrogen is a dominant regulator of vegetation dynamics, net primary production, and terrestrial carbon cycles; however, most ecosystem models use a rather simplistic relationship between leaf nitrogen content and photosynthetic capacity. Such an approach does not consider how patterns of nitrogen allocation may change with differences in light intensity, growing-season temperature and CO2 concentration. To account for this known variability in nitrogen-photosynthesis relationships, we develop a mechanistic nitrogen allocation model based on a trade-off of nitrogen allocated between growth and storage, and an optimization of nitrogen allocated among light capture, electron transport, carboxylation, and respiration. The developed model is able to predict the acclimation of photosynthetic capacity to changes in CO2 concentration, temperature, and radiation when evaluated against published data of Vc,max (maximum carboxylation rate) and Jmax (maximum electron transport rate). A sensitivity analysis of the model for herbaceous plants, deciduous and evergreen trees implies that elevated CO2 concentrations lead to lower allocation of nitrogen to carboxylation but higher allocation to storage. Higher growing-season temperatures cause lower allocation of nitrogen to carboxylation, due to higher nitrogen requirements for light capture pigments and for storage. Lower levels of radiation have a much stronger effect on allocation of nitrogen to carboxylation for herbaceous plants than for trees, resulting from higher nitrogen requirements for light capture for herbaceous plants. As far as we know, this is the first model of complete nitrogen allocation that simultaneously considers nitrogen allocation to light capture, electron transport, carboxylation, respiration and storage, and the responses of each to altered environmental conditions. We expect this model could potentially improve our confidence in simulations of carbon-nitrogen interactions and the vegetation feedbacks

Effects of arbuscular mycorrhizal fungi inoculation on carbon and nitrogen distribution and grain yield and nutritional quality in rice (Oryza sativa L.).

PubMed

Zhang, Xue; Wang, Li; Ma, Fang; Yang, Jixian; Su, Meng

2017-07-01

The importance of arbuscular mycorrhizal fungi (AMF) for nutrient uptake and growth in rice has been widely recognized. However, little is known about the distribution of carbon (C) and nitrogen (N) in rice under AMF inoculation, which can affect grain yield and quality. This study was conducted to investigate the distribution of C and N within rice plants under AMF inoculation and the effects on grain yield and quality. AMF inoculation significantly increased N accumulation and distribution in vegetative tissues at tillering, and N translocation into seeds from heading to maturity. Consequently, AMF inoculation more strongly impacted the distribution of N than that of C in seeds, with significantly reduced C:N ratios and increased protein content (by 7.4%). Additionally, AMF inoculation significantly increased grain yield by 28.2% through increasing the grain:straw ratio by 18.4%. In addition, the roots of inoculated rice exhibited greater change in C distribution, with significantly higher C concentrations, C accumulations, and C:N ratios at tillering and maturity. AMF inoculation affected the distribution of N in seeds and C in roots. As such, AMF inoculation may be a potential method for improving grain yield and quality. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

A global experimental dataset for assessing grain legume production

PubMed Central

Cernay, Charles; Pelzer, Elise; Makowski, David

2016-01-01

Grain legume crops are a significant component of the human diet and animal feed and have an important role in the environment, but the global diversity of agricultural legume species is currently underexploited. Experimental assessments of grain legume performances are required, to identify potential species with high yields. Here, we introduce a dataset including results of field experiments published in 173 articles. The selected experiments were carried out over five continents on 39 grain legume species. The dataset includes measurements of grain yield, aerial biomass, crop nitrogen content, residual soil nitrogen content and water use. When available, yields for cereals and oilseeds grown after grain legumes in the crop sequence are also included. The dataset is arranged into a relational database with nine structured tables and 198 standardized attributes. Tillage, fertilization, pest and irrigation management are systematically recorded for each of the 8,581 crop*field site*growing season*treatment combinations. The dataset is freely reusable and easy to update. We anticipate that it will provide valuable information for assessing grain legume production worldwide. PMID:27676125

Modeling uncertainties for tropospheric nitrogen dioxide columns affecting satellite-based inverse modeling of nitrogen oxides emissions

NASA Astrophysics Data System (ADS)

Lin, J.-T.; Liu, Z.; Zhang, Q.; Liu, H.; Mao, J.; Zhuang, G.

2012-12-01

Errors in chemical transport models (CTMs) interpreting the relation between space-retrieved tropospheric column densities of nitrogen dioxide (NO2) and emissions of nitrogen oxides (NOx) have important consequences on the inverse modeling. They are however difficult to quantify due to lack of adequate in situ measurements, particularly over China and other developing countries. This study proposes an alternate approach for model evaluation over East China, by analyzing the sensitivity of modeled NO2 columns to errors in meteorological and chemical parameters/processes important to the nitrogen abundance. As a demonstration, it evaluates the nested version of GEOS-Chem driven by the GEOS-5 meteorology and the INTEX-B anthropogenic emissions and used with retrievals from the Ozone Monitoring Instrument (OMI) to constrain emissions of NOx. The CTM has been used extensively for such applications. Errors are examined for a comprehensive set of meteorological and chemical parameters using measurements and/or uncertainty analysis based on current knowledge. Results are exploited then for sensitivity simulations perturbing the respective parameters, as the basis of the following post-model linearized and localized first-order modification. It is found that the model meteorology likely contains errors of various magnitudes in cloud optical depth, air temperature, water vapor, boundary layer height and many other parameters. Model errors also exist in gaseous and heterogeneous reactions, aerosol optical properties and emissions of non-nitrogen species affecting the nitrogen chemistry. Modifications accounting for quantified errors in 10 selected parameters increase the NO2 columns in most areas with an average positive impact of 18% in July and 8% in January, the most important factor being modified uptake of the hydroperoxyl radical (HO2) on aerosols. This suggests a possible systematic model bias such that the top-down emissions will be overestimated by the same magnitude

Monte Carlo grain growth modeling with local temperature gradients

NASA Astrophysics Data System (ADS)

Tan, Y.; Maniatty, A. M.; Zheng, C.; Wen, J. T.

2017-09-01

This work investigated the development of a Monte Carlo (MC) simulation approach to modeling grain growth in the presence of non-uniform temperature field that may vary with time. We first scale the MC model to physical growth processes by fitting experimental data. Based on the scaling relationship, we derive a grid site selection probability (SSP) function to consider the effect of a spatially varying temperature field. The SSP function is based on the differential MC step, which allows it to naturally consider time varying temperature fields too. We verify the model and compare the predictions to other existing formulations (Godfrey and Martin 1995 Phil. Mag. A 72 737-49 Radhakrishnan and Zacharia 1995 Metall. Mater. Trans. A 26 2123-30) in simple two-dimensional cases with only spatially varying temperature fields, where the predicted grain growth in regions of constant temperature are expected to be the same as for the isothermal case. We also test the model in a more realistic three-dimensional case with a temperature field varying in both space and time, modeling grain growth in the heat affected zone of a weld. We believe the newly proposed approach is promising for modeling grain growth in material manufacturing processes that involves time-dependent local temperature gradient.

Effects of nitrogen fertilizer application on greenhouse gas emissions and economics of corn production.

PubMed

Kim, Seungdo; Dale, Bruce E

2008-08-15

Nitrogen fertilizer plays an important role in corn cultivation in terms of both economic and environmental aspects. Nitrogen fertilizer positively affects corn yield and the soil organic carbon level, but it also has negative environmental effects through nitrogen-related emissions from soil (e.g., N20, NOx, NO3(-) leaching, etc.). Effects of nitrogen fertilizer on greenhouse gas emissions associated with corn grain are investigated via life cycle assessment. Ecoefficiency analysis is also used to determine an economically and environmentally optimal nitrogen application rate (NAR). The ecoefficiency index in this study is defined as the ratio of economic return due to nitrogen fertilizer to the greenhouse gas emissions of corn cultivation. Greenhouse gas emissions associated with corn grain decrease as NAR increases at a lower NAR until a minimum greenhouse gas emission level is reached because corn yield and soil organic carbon level increase with NAR. Further increasing NAR after a minimum greenhouse gas emission level raises greenhouse gas emissions associated with corn grain. Increased greenhouse gas emissions of corn grain due to nitrous oxide emissions from soil are much higher than reductions of greenhouse gas emissions of corn grain due to corn yield and changes in soil organic carbon levels at a higher NAR. Thus, there exists an environmentally optimal NAR in terms of greenhouse gas emissions. The trends of the ecoefficiency index are similar to those of economic return to nitrogen and greenhouse gas emissions associated with corn grain. Therefore, an appropriate NAR could enhance profitability as well as reduce greenhouse gas emissions associated with corn grain.

Effect of nitrogen levels and nitrogen ratios on lodging resistance and yield potential of winter wheat (Triticum aestivum L.)

PubMed Central

Wang, Hui; Yi, Yuan; Ding, Jinfeng; Zhu, Min; Li, Chunyan; Guo, Wenshan; Feng, Chaonian; Zhu, Xinkai

2017-01-01

Lodging is one of the constraints that limit wheat yields and quality due to the unexpected bending or breaking stems on wheat (Triticum aestivum L.) production worldwide. In addition to choosing lodging resistance varieties, husbandry practices also have a significant effect on lodging. Nitrogen management is one of the most common and efficient methods. A field experiment with Yangmai 20 as research material (a widely-used variety) was conducted to study the effects of different nitrogen levels and ratios on culm morphological, anatomical characters and chemical components and to explore the nitrogen application techniques for lodging tolerance and high yield. Results showed that some index of basal internodes, such as stem wall thickness, filling degree, lignin content, cellulose content, water-soluble carbohydrate (WSC) and WSC/N ratio, were positively and significantly correlated with culm lodging-resistant index (CLRI). As the increase of nitrogen level and basal nitrogen ratio, the basal internodes became slender and fragile with the thick stem wall, while filling degree, chemical components and the strength of the stem decreased gradually, which significantly increased the lodging risk. The response of grain yield to nitrogen doses was quadratic and grain yield reached the highest at the nitrogen ratio of 50%:10%:20%:20% (the ratio of nitrogen amount applied before sowing, at tillering stage, jointing stage and booting stage respectively, abbreviated as 5:1:2:2). These results suggested that for Yangmai 20, the planting density of 180×104ha-1, nitrogen level of 225 kg ha-1, and the ratio of 5: 1: 2: 2 effectively increased lodging resistance and grain yield. This combination of planting density and nitrogen level and ratio could effectively relieve the contradiction between high-yielding and anti-lodging. PMID:29117250

Effect of nitrogen levels and nitrogen ratios on lodging resistance and yield potential of winter wheat (Triticum aestivum L.).

PubMed

Zhang, Mingwei; Wang, Hui; Yi, Yuan; Ding, Jinfeng; Zhu, Min; Li, Chunyan; Guo, Wenshan; Feng, Chaonian; Zhu, Xinkai

2017-01-01

Lodging is one of the constraints that limit wheat yields and quality due to the unexpected bending or breaking stems on wheat (Triticum aestivum L.) production worldwide. In addition to choosing lodging resistance varieties, husbandry practices also have a significant effect on lodging. Nitrogen management is one of the most common and efficient methods. A field experiment with Yangmai 20 as research material (a widely-used variety) was conducted to study the effects of different nitrogen levels and ratios on culm morphological, anatomical characters and chemical components and to explore the nitrogen application techniques for lodging tolerance and high yield. Results showed that some index of basal internodes, such as stem wall thickness, filling degree, lignin content, cellulose content, water-soluble carbohydrate (WSC) and WSC/N ratio, were positively and significantly correlated with culm lodging-resistant index (CLRI). As the increase of nitrogen level and basal nitrogen ratio, the basal internodes became slender and fragile with the thick stem wall, while filling degree, chemical components and the strength of the stem decreased gradually, which significantly increased the lodging risk. The response of grain yield to nitrogen doses was quadratic and grain yield reached the highest at the nitrogen ratio of 50%:10%:20%:20% (the ratio of nitrogen amount applied before sowing, at tillering stage, jointing stage and booting stage respectively, abbreviated as 5:1:2:2). These results suggested that for Yangmai 20, the planting density of 180×104ha-1, nitrogen level of 225 kg ha-1, and the ratio of 5: 1: 2: 2 effectively increased lodging resistance and grain yield. This combination of planting density and nitrogen level and ratio could effectively relieve the contradiction between high-yielding and anti-lodging.

Genetic Basis for Variation in Wheat Grain Yield in Response to Varying Nitrogen Application.

PubMed

Mahjourimajd, Saba; Taylor, Julian; Sznajder, Beata; Timmins, Andy; Shahinnia, Fahimeh; Rengel, Zed; Khabaz-Saberi, Hossein; Kuchel, Haydn; Okamoto, Mamoru; Langridge, Peter

2016-01-01

Nitrogen (N) is a major nutrient needed to attain optimal grain yield (GY) in all environments. Nitrogen fertilisers represent a significant production cost, in both monetary and environmental terms. Developing genotypes capable of taking up N early during development while limiting biomass production after establishment and showing high N-use efficiency (NUE) would be economically beneficial. Genetic variation in NUE has been shown previously. Here we describe the genetic characterisation of NUE and identify genetic loci underlying N response under different N fertiliser regimes in a bread wheat population of doubled-haploid lines derived from a cross between two Australian genotypes (RAC875 × Kukri) bred for a similar production environment. NUE field trials were carried out at four sites in South Australia and two in Western Australia across three seasons. There was genotype-by-environment-by-treatment interaction across the sites and also good transgressive segregation for yield under different N supply in the population. We detected some significant Quantitative Trait Loci (QTL) associated with NUE and N response at different rates of N application across the sites and years. It was also possible to identify lines showing positive N response based on the rankings of their Best Linear Unbiased Predictions (BLUPs) within a trial. Dissecting the complexity of the N effect on yield through QTL analysis is a key step towards elucidating the molecular and physiological basis of NUE in wheat.

Genetic Basis for Variation in Wheat Grain Yield in Response to Varying Nitrogen Application

PubMed Central

Mahjourimajd, Saba; Taylor, Julian; Sznajder, Beata; Timmins, Andy; Shahinnia, Fahimeh; Rengel, Zed; Khabaz-Saberi, Hossein; Kuchel, Haydn; Okamoto, Mamoru

2016-01-01

Nitrogen (N) is a major nutrient needed to attain optimal grain yield (GY) in all environments. Nitrogen fertilisers represent a significant production cost, in both monetary and environmental terms. Developing genotypes capable of taking up N early during development while limiting biomass production after establishment and showing high N-use efficiency (NUE) would be economically beneficial. Genetic variation in NUE has been shown previously. Here we describe the genetic characterisation of NUE and identify genetic loci underlying N response under different N fertiliser regimes in a bread wheat population of doubled-haploid lines derived from a cross between two Australian genotypes (RAC875 × Kukri) bred for a similar production environment. NUE field trials were carried out at four sites in South Australia and two in Western Australia across three seasons. There was genotype-by-environment-by-treatment interaction across the sites and also good transgressive segregation for yield under different N supply in the population. We detected some significant Quantitative Trait Loci (QTL) associated with NUE and N response at different rates of N application across the sites and years. It was also possible to identify lines showing positive N response based on the rankings of their Best Linear Unbiased Predictions (BLUPs) within a trial. Dissecting the complexity of the N effect on yield through QTL analysis is a key step towards elucidating the molecular and physiological basis of NUE in wheat. PMID:27459317

[Effects of combined application of nitrogen and phosphorus on diurnal variation of photosynthesis at grain-filling stage and grain yield of super high-yielding wheat].

PubMed

Zhao, Hai-bo; Lin, Qi; Liu, Yi-guo; Jiang, Wen; Liu, Jian-jun; Zhai, Yan-ju

2010-10-01

Taking super high-yielding wheat cultivar Jimai 22 as test material, a field experiment was conducted to study the effects of combined application of nitrogen (N) and phosphorus (P) on the diurnal variation of photosynthesis at grain-filling stage and the grain yield of the cultivar. In treatments CK (without N and P application) and low N/P application (225 kg N x hm(-2) and 75 kg P x hm(-2)), the diurnal variation of net photosynthetic rate (Pn) was presented as double-peak curve, and there existed obvious midday depression of photosynthesis. Under reasonable application of N/P (300 kg N x hm(-2) and 150 kg P x hm(-2), treatment N2P2), the midday depression of photosynthesis weakened or even disappeared. Stomatal and non-stomatal limitations could be the causes of the midday depression. Increasing N and P supply increased the Pn, stomatal conductance (Gs), stomatal limitation value (Ls), and transpiration rate (Tr). Fertilizer P had less effects on the photosynthesis, compared with fertilizer N. When the P supply was over 150 kg x hm(-2), the increment of Pn was alleviated and even decreased. Among the fertilization treatments, treatment N2P2 had the highest Pn, Gs, and water use efficiency, being significantly different from CK. It appeared that fertilizer N had greater regulatory effect on the diurnal variation of photosynthesis, compared with fertilizer P, while the combined application of N and P had significant co-effect on the Pn, Gs, and Tr. A combined application of 300 kg N x hm(-2) and 150 kg P x hm(-2) benefited the enhancement of Pn and grain yield.

A dynamic nitrogen budget model of a Pacific Northwest salt ...

EPA Pesticide Factsheets

The role of salt marshes as either nitrogen sinks or sources in relation to their adjacent estuaries has been a focus of ecosystem service research for many decades. The complex hydrology of these systems is driven by tides, upland surface runoff, precipitation, evapotranspiration, and groundwater inputs, all of which can vary significantly on timescales ranging from sub-daily to seasonal. Additionally, many of these hydrologic drivers may vary with a changing climate. Due to this temporal variation in hydrology, it is difficult to represent salt marsh nitrogen budgets as steady-state models. A dynamic nitrogen budget model that varies based on hydrologic conditions may more accurately describe the role of salt marshes in nitrogen cycling. In this study we aim to develop a hydrologic model that is coupled with a process-based nitrogen model to simulate nitrogen dynamics at multiple temporal scales. To construct and validate our model we will use hydrologic and nitrogen species data collected from 2010 to present, from a 1.8 hectare salt marsh in the Yaquina Estuary, OR, USA. Hydrologic data include water table levels at two transects, upland tributary flow, tidal channel stage and flow, and vertical hydraulic head gradients. Nitrogen pool data include concentrations of nitrate and ammonium in porewater, tidal channel water, and extracted from soil cores. Nitrogen flux data include denitrification rates, nitrogen concentrations in upland runoff, and tida

An analytical solubility model for nitrogen-methane-ethane ternary mixtures

NASA Astrophysics Data System (ADS)

Hartwig, Jason; Meyerhofer, Peter; Lorenz, Ralph; Lemmon, Eric

2018-01-01

Saturn's moon Titan has surface liquids of liquid hydrocarbons and a thick, cold, nitrogen atmosphere, and is a target for future exploration. Critical to the design and operation of vehicles for this environment is knowledge of the amount of dissolved nitrogen gas within the cryogenic liquid methane and ethane seas. This paper rigorously reviews experimental data on the vapor-liquid equilibrium of nitrogen/methane/ethane mixtures, noting the possibility for split liquid phases, and presents simple analytical models for conveniently predicting solubility of nitrogen in pure liquid ethane, pure liquid methane, and a mixture of liquid ethane and methane. Model coefficients are fit to three temperature ranges near the critical point, intermediate range, and near the freezing point to permit accurate predictions across the full range of thermodynamic conditions. The models are validated against the consolidated database of 2356 experimental data points, with mean absolute error between data and model less than 8% for both binary nitrogen/methane and nitrogen/ethane systems, and less than 17% for the ternary nitrogen/methane/ethane system. The model can be used to predict the mole fractions of ethane, methane, and nitrogen as a function of location within the Titan seas.

Phase-field model with plastic flow for grain growth in nanocrystalline material

NASA Astrophysics Data System (ADS)

Steinbach, Ingo; Song, Xiaoyan; Hartmaier, Alexander

2010-01-01

A phase-field model is presented which considers the accumulation of structural defects in grain boundaries by an isotropic eigenstrain associated with the grain boundaries. It is demonstrated that the elastic energy caused by dilatation of the grain boundary with respect to the bulk crystal contributes largely to the grain boundary energy. The sign of this contribution can be both positive and negative dependent on the local stress state in the grain boundary. Self-diffusion of atoms is taken into account to relax the stress caused by the dilatation of the grain boundary. Application of the model to discontinuous grain growth in pure nanocrystalline cobalt material is presented. Linear grain growth is found in the nanocrystalline state, which is explained by the interpretation of grain boundary motion as a diffusive process defining an upper limit of the grain boundary velocity independent of the grain boundary curvature but dependent on temperature. The transition to regular grain growth at a critical temperature, as observed experimentally, is explained by the drop of theoretical grain boundary velocity due to its mean curvature during coarsening of the nanograin structure below the maximum velocity.

Interactions between barley grain processing and source of supplemental dietary fat on nitrogen metabolism and urea-nitrogen recycling in dairy cows.

PubMed

Gozho, G N; Hobin, M R; Mutsvangwa, T

2008-01-01

The objective of this study was to determine the effects of methods of barley grain processing and source of supplemental fat on urea-N transfer to the gastrointestinal tract (GIT) and the utilization of this recycled urea-N in lactating dairy cows. Four ruminally cannulated Holstein cows (656.3 +/- 27.7 kg of BW; 79.8 +/- 12.3 d in milk) were used in a 4 x 4 Latin square design with 28-d periods and a 2 x 2 factorial arrangement of dietary treatments. Experimental diets contained dry-rolled barley or pelleted barley in combination with whole canola or whole flaxseed as supplemental fat sources. Nitrogen balance was measured from d 15 to 19, with concurrent measurements of urea-N kinetics using continuous intrajugular infusions of [15N 15N]-urea. Dry matter intake and N intake were higher in cows fed dry-rolled barley compared with those fed pelleted barley. Nitrogen retention was not affected by diet, but fecal N excretion was higher in cows fed dry-rolled barley than in those fed pelleted barley. Actual and energy-corrected milk yield were not affected by diet. Milk fat content and milk fat yield were higher in cows fed dry-rolled barley compared with those fed pelleted barley. Source of supplemental fat did not affect urea-N kinetics. Urea-N production was higher (442.2 vs. 334.3 g of N/d), and urea-N entering the GIT tended to be higher (272.9 vs. 202.0 g of N/d), in cows fed dry-rolled barley compared with those fed pelleted barley. The amount of urea-N entry into the GIT that was returned to the ornithine cycle was higher (204.1 vs. 159.5 g of N/d) in cows fed dry-rolled barley than in pelleted barley-fed cows. The amount of urea-N recycled to the GIT and used for anabolic purposes, and the amounts lost in the urine or feces were not affected by dietary treatment. Microbial nonammonia N supply, estimated using total urinary excretion of purine derivatives, was not affected by diet. These results show that even though barley grain processing altered urea

Ultraviolet interstellar linear polarization. I - Applicability of current dust grain models

NASA Technical Reports Server (NTRS)

Wolff, Michael J.; Clayton, Geoffrey C.; Meade, Marilyn R.

1993-01-01

UV spectropolarimetric observations yielding data on the wavelength-dependence of interstellar polarization along eight lines of sight facilitate the evaluation of dust grain models previously used to fit the extinction and polarization in the visible and IR. These models pertain to bare silicate/graphite grains, silicate cores with organic refractory mantles, silicate cores with amorphous carbon mantles, and composite grains. The eight lines-of-sight show three different interstellar polarization dependences.

A mechanistic, globally-applicable model of plant nitrogen uptake, retranslocation and fixation

NASA Astrophysics Data System (ADS)

Fisher, J. B.; Tan, S.; Malhi, Y.; Fisher, R. A.; Sitch, S.; Huntingford, C.

2008-12-01

Nitrogen is one of the nutrients that can most limit plant growth, and nitrogen availability may be a controlling factor on biosphere responses to climate change. We developed a plant nitrogen assimilation model based on a) advective transport through the transpiration stream, b) retranslocation whereby carbon is expended to resorb nitrogen from leaves, c) active uptake whereby carbon is expended to acquire soil nitrogen, and d) biological nitrogen fixation whereby carbon is expended for symbiotic nitrogen fixers. The model relies on 9 inputs: 1) net primary productivity (NPP), 2) plant C:N ratio, 3) available soil nitrogen, 4) root biomass, 5) transpiration rate, 6) saturated soil depth,7) leaf nitrogen before senescence, 8) soil temperature, and 9) ability to fix nitrogen. A carbon cost of retranslocation is estimated based on leaf nitrogen and compared to an active uptake carbon cost based on root biomass and available soil nitrogen; for nitrogen fixers both costs are compared to a carbon cost of fixation dependent on soil temperature. The NPP is then allocated to optimize growth while maintaining the C:N ratio. The model outputs are total plant nitrogen uptake, remaining NPP available for growth, carbon respired to the soil and updated available soil nitrogen content. We test and validate the model (called FUN: Fixation and Uptake of Nitrogen) against data from the UK, Germany and Peru, and run the model under simplified scenarios of primary succession and climate change. FUN is suitable for incorporation into a land surface scheme of a General Circulation Model and will be coupled with a soil model and dynamic global vegetation model as part of a land surface model (JULES).

Gas-Grain Chemical Models: Inclusion of a Grain Size Distribution and a Study Of Young Stellar Objects in the Magellanic Clouds

NASA Astrophysics Data System (ADS)

Pauly, Tyler Andrew

2017-06-01

Computational models of interstellar gas-grain chemistry have aided in our understanding of star-forming regions. Chemical kinetics models rely on a network of chemical reactions and a set of physical conditions in which atomic and molecular species are allowed to form and react. We replace the canonical single grain-size in our chemical model MAGICKAL with a grain size distribution and analyze the effects on the chemical composition of the gas and grain surface in quiescent and collapsing dark cloud models. We find that a grain size distribution coupled with a temperature distribution across grain sizes can significantly affect the bulk ice composition when dust temperatures fall near critical values related to the surface binding energies of common interstellar chemical species. We then apply the updated model to a study of ice formation in the cold envelopes surrounding massive young stellar objects in the Magellanic Clouds. The Magellanic Clouds are local satellite galaxies of the Milky Way, and they provide nearby environments to study star formation at low metallicity. We expand the model calculation of dust temperature to include a treatment for increased interstellar radiation field intensity; we vary the radiation field to model the elevated dust temperatures observed in the Magellanic Clouds. We also adjust the initial elemental abundances used in the model, guided by observations of Magellanic Cloud HII regions. We are able to reproduce the relative ice fractions observed, indicating that metal depletion and elevated grain temperature are important drivers of the envelope ice composition. The observed shortfall in CO in Small Magellanic Cloud sources can be explained by a combination of reduced carbon abundance and increased grain temperatures. The models indicate that a large variation in radiation field strength is required to match the range of observed LMC abundances. CH 3OH abundance is found to be enhanced (relative to total carbon abundance) in

Kinetic model for thin film stress including the effect of grain growth

NASA Astrophysics Data System (ADS)

Chason, Eric; Engwall, A. M.; Rao, Z.; Nishimura, T.

2018-05-01

Residual stress during thin film deposition is affected by the evolution of the microstructure. This can occur because subsurface grain growth directly induces stress in the film and because changing the grain size at the surface affects the stress in new layers as they are deposited. We describe a new model for stress evolution that includes both of these effects. It is used to explain stress in films that grow with extensive grain growth (referred to as zone II) so that the grain size changes throughout the thickness of the layer as the film grows. Equations are derived for different cases of high or low atomic mobility where different assumptions are used to describe the diffusion of atoms that are incorporated into the grain boundary. The model is applied to measurements of stress and grain growth in evaporated Ni films. A single set of model parameters is able to explain stress evolution in films grown at multiple temperatures and growth rates. The model explains why the slope of the curvature measurements changes continuously with thickness and attributes it to the effect of grain size on new layers deposited on the film.

TThe role of nitrogen availability in land-atmosphere interactions: a systematic evaluation of carbon-nitrogen coupling in a global land surface model using plot-level nitrogen fertilization experiments

NASA Astrophysics Data System (ADS)

Thomas, R. Q.; Goodale, C. L.; Bonan, G. B.; Mahowald, N. M.; Ricciuto, D. M.; Thornton, P. E.

2010-12-01

Recent research from global land surface models emphasizes the important role of nitrogen cycling on global climate, via its control on the terrestrial carbon balance. Despite the implications of nitrogen cycling on global climate predictions, the research community has not performed a systematic evaluation of nitrogen cycling in global models. Here, we present such an evaluation for one global land model, CLM-CN. In the evaluation we simulated 45 plot-scale nitrogen-fertilization experiments distributed across 33 temperate and boreal forest sites. Model predictions were evaluated against field observations by comparing the vegetation and soil carbon responses to the additional nitrogen. Aggregated across all experiments, the model predicted a larger vegetation carbon response and a smaller soil carbon response than observed; the responses partially offset each other, leading to a slightly larger total ecosystem carbon response than observed. However, the model-observation agreement improved for vegetation carbon when the sites with observed negative carbon responses to nitrogen were excluded, which may be because the model lacks mechanisms whereby nitrogen additions increase tree mortality. Among experiments, younger forests and boreal forests’ vegetation carbon responses were less than predicted and mature forests (> 40 years old) were greater than predicted. Specific to the CLM-CN, this study used a systematic evaluation to identify key areas to focus model development, especially soil carbon- nitrogen interactions and boreal forest nitrogen cycling. Applicable to the modeling community, this study demonstrates a standardized protocol for comparing carbon-nitrogen interactions among global land models.

Whole-Plant Dynamic System of Nitrogen Use for Vegetative Growth and Grain Filling in Rice Plants (Oryza sativa L.) as Revealed through the Production of 350 Grains from a Germinated Seed Over 150 Days: A Review and Synthesis

PubMed Central

Yoneyama, Tadakatsu; Tanno, Fumio; Tatsumi, Jiro; Mae, Tadahiko

2016-01-01

A single germinated rice (Oryza sativa L) seed can produce 350 grains with the sequential development of 15 leaves on the main stem and 7–10 leaves on four productive tillers (forming five panicles in total), using nitrogen (N) taken up from the environment over a 150-day growing season. Nitrogen travels from uptake sites to the grain through growing organ-directed cycling among sequentially developed organs. Over the past 40 years, the dynamic system for N allocation during vegetative growth and grain filling has been elucidated through studies on N and 15N transport as well as enzymes and transporters involved. In this review, we synthesize the information obtained in these studies along the following main points: (1) During vegetative growth before grain-filling, about half of the total N in the growing organs, including young leaves, tillers, root tips and differentiating panicles is supplied via phloem from mature source organs such as leaves and roots, after turnover and remobilization of proteins, whereas the other half is newly taken up and supplied via xylem, with an efficient xylem-to-phloem transfer at stem nodes. Thus, the growth of new organs depends equally on both N sources. (2) A large fraction (as much as 80%) of the grain N is derived largely from mature organs such as leaves and stems by degradation, including the autophagy pathway of chloroplast proteins (e.g., Rubisco). (3) Mobilized proteinogenic amino acids (AA), including arginine, lysine, proline and valine, are derived mainly from protein degradation, with AA transporters playing a role in transferring these AAs across cell membranes of source and sink organs, and enabling their efficient reutilization in the latter. On the other hand, AAs such as glutamine, glutamic acid, γ-amino butyric acid, aspartic acid, and alanine are produced by assimilation of newly taken up N by roots and and transported via xylem and phloem. The formation of 350 filled grains over 50 days during the

Atmospheric nitrogen deposition to China: A model analysis on nitrogen budget and critical load exceedance

NASA Astrophysics Data System (ADS)

Zhao, Yuanhong; Zhang, Lin; Chen, Youfan; Liu, Xuejun; Xu, Wen; Pan, Yuepeng; Duan, Lei

2017-03-01

We present a national-scale model analysis on the sources and processes of inorganic nitrogen deposition over China using the GEOS-Chem model at 1/2° × 1/3° horizontal resolution. Model results for 2008-2012 are evaluated with an ensemble of surface measurements of wet deposition flux and gaseous ammonia (NH3) concentration, and satellite measurements of tropospheric NO2 columns. Annual total inorganic nitrogen deposition fluxes are simulated to be generally less than 10 kg N ha-1 a-1 in western China (less than 2 kg N ha-1 a-1 over Tibet), 15-50 kg N ha-1 a-1 in eastern China, and 16.4 kg N ha-1 a-1 averaged over China. Annual total deposition to China is 16.4 Tg N, with 10.2 Tg N (62%) from reduced nitrogen (NHx) and 6.2 Tg N from oxidized nitrogen (NOy). Domestic anthropogenic sources contribute 86% of the total deposition; foreign anthropogenic sources 7% and natural sources 7%. Annually 23% of domestically emitted NH3 and 36% for NOx are exported outside the terrestrial land of China. We find that atmospheric nitrogen deposition is about half of the nitrogen input from fertilizer application (29.6 Tg N a-1), and is much higher than that from natural biological fixation (7.3 Tg N a-1) over China. A comparison of nitrogen deposition with critical load estimates for eutrophication indicates that about 15% of the land over China experiences critical load exceedances, demonstrating the necessity of nitrogen emission controls to avoid potential negative ecological effects.

Applications of discrete element method in modeling of grain postharvest operations

USDA-ARS?s Scientific Manuscript database

Grain kernels are finite and discrete materials. Although flowing grain can behave like a continuum fluid at times, the discontinuous behavior exhibited by grain kernels cannot be simulated solely with conventional continuum-based computer modeling such as finite-element or finite-difference methods...

The relevance of grain dissection for grain size reduction in polar ice: insights from numerical models and ice core microstructure analysis

NASA Astrophysics Data System (ADS)

Steinbach, Florian; Kuiper, Ernst-Jan N.; Eichler, Jan; Bons, Paul D.; Drury, Martyn R.; Griera, Albert; Pennock, Gill M.; Weikusat, Ilka

2017-09-01

The flow of ice depends on the properties of the aggregate of individual ice crystals, such as grain size or lattice orientation distributions. Therefore, an understanding of the processes controlling ice micro-dynamics is needed to ultimately develop a physically based macroscopic ice flow law. We investigated the relevance of the process of grain dissection as a grain-size-modifying process in natural ice. For that purpose, we performed numerical multi-process microstructure modelling and analysed microstructure and crystallographic orientation maps from natural deep ice-core samples from the North Greenland Eemian Ice Drilling (NEEM) project. Full crystallographic orientations measured by electron backscatter diffraction (EBSD) have been used together with c-axis orientations using an optical technique (Fabric Analyser). Grain dissection is a feature of strain-induced grain boundary migration. During grain dissection, grain boundaries bulge into a neighbouring grain in an area of high dislocation energy and merge with the opposite grain boundary. This splits the high dislocation-energy grain into two parts, effectively decreasing the local grain size. Currently, grain size reduction in ice is thought to be achieved by either the progressive transformation from dislocation walls into new high-angle grain boundaries, called subgrain rotation or polygonisation, or bulging nucleation that is assisted by subgrain rotation. Both our time-resolved numerical modelling and NEEM ice core samples show that grain dissection is a common mechanism during ice deformation and can provide an efficient process to reduce grain sizes and counter-act dynamic grain-growth in addition to polygonisation or bulging nucleation. Thus, our results show that solely strain-induced boundary migration, in absence of subgrain rotation, can reduce grain sizes in polar ice, in particular if strain energy gradients are high. We describe the microstructural characteristics that can be used to

AEROBIC DENITRIFICATION: IMPLICATIONS FOR NITROGEN FATE MODELING

EPA Science Inventory

In the Mississippi, as well as most nitrogen-degraded rivers and streams, NO3- is the dominant N species and therefore understanding its biogeochemical behavior is critical for accurate nitrogen fate modeling. To our knowledge this is the first work to report aerobic denitrificat...

Comparative expression analysis of hordein and beta-amylase in developing barley grains

USDA-ARS?s Scientific Manuscript database

Hordeins are the major seed storage proteins (SSP) in the barley grain. They account for the majority of all proteins in the mature grain. Hordeins accumulate and are stored during grain development. Their primary function is to act as nitrogen, carbon, and sulfur reserves. Beta-amylase is a starch ...

Crops, Nitrogen, Water: Are Legumes Friend, Foe, or Misunderstood Ally?

PubMed

Adams, Mark A; Buchmann, Nina; Sprent, Janet; Buckley, Thomas N; Turnbull, Tarryn L

2018-06-01

Biological nitrogen fixation (BNF) by crop legumes reduces demand for industrial nitrogen fixation (INF). Nonetheless, rates of BNF in agriculture remain low, with strong negative feedback to BNF from reactive soil nitrogen (N) and drought. We show that breeding for yield has resulted in strong relationships between photosynthesis and leaf N in non-leguminous crops, whereas grain legumes show strong relations between leaf N and water use efficiency (WUE). We contrast these understandings with other studies that draw attention to the water costs of grain legume crops, and their potential for polluting the biosphere with N. We propose that breeding grain legumes for reduced stomatal conductance can increase WUE without compromising production or BNF. Legume crops remain a better bet than relying on INF. Copyright © 2018 Elsevier Ltd. All rights reserved.

Carbon-nitrogen-water interactions: is model parsimony fruitful?

NASA Astrophysics Data System (ADS)

Puertes, Cristina; González-Sanchis, María; Lidón, Antonio; Bautista, Inmaculada; Lull, Cristina; Francés, Félix

2017-04-01

It is well known that carbon and nitrogen cycles are highly intertwined and both should be explained through the water balance. In fact, in water-controlled ecosystems nutrient deficit is related to this water scarcity. For this reason, the present study compares the capability of three models in reproducing the interaction between the carbon and nitrogen cycles and the water cycle. The models are BIOME-BGCMuSo, LEACHM and a simple carbon-nitrogen model coupled to the hydrological model TETIS. Biome-BGCMuSo and LEACHM are two widely used models that reproduce the carbon and nitrogen cycles adequately. However, their main limitation is that these models are quite complex and can be too detailed for watershed studies. On the contrary, the TETIS nutrient sub-model is a conceptual model with a vertical tank distribution over the active soil depth, dividing it in two layers. Only the input of the added litter and the losses due to soil respiration, denitrification, leaching and plant uptake are considered as external fluxes. Other fluxes have been neglected. The three models have been implemented in an experimental plot of a semi-arid catchment (La Hunde, East of Spain), mostly covered by holm oak (Quercus ilex). Plant transpiration, soil moisture and runoff have been monitored daily during nearly two years (26/10/2012 to 30/09/2014). For the same period, soil samples were collected every two months and taken to the lab in order to obtain the concentrations of dissolved organic carbon, microbial biomass carbon, ammonium and nitrate. In addition, between field trips soil samples were placed in PVC tubes with resin traps and were left incubating (in situ buried cores). Thus, mineralization and nitrification accumulated fluxes for two months, were obtained. The ammonium and nitrate leaching accumulated for two months were measured using ion-exchange resin cores. Soil respiration was also measured every field trip. Finally, water samples deriving from runoff, were collected

Modeling the nitrogen cycle one gene at a time

NASA Astrophysics Data System (ADS)

Coles, V.; Stukel, M. R.; Hood, R. R.; Moran, M. A.; Paul, J. H.; Satinsky, B.; Zielinski, B.; Yager, P. L.

2016-02-01

Marine ecosystem models are lagging the revolution in microbial oceanography. As a result, modeling of the nitrogen cycle has largely failed to leverage new genomic information on nitrogen cycling pathways and the organisms that mediate them. We developed a nitrogen based ecosystem model whose community is determined by randomly assigning functional genes to build each organism's "DNA". Microbes are assigned a size that sets their baseline environmental responses using allometric response curves. These responses are modified by the costs and benefits conferred by each gene in an organism's genome. The microbes are embedded in a general circulation model where environmental conditions shape the emergent population. This model is used to explore whether organisms constructed from randomized combinations of metabolic capability alone can self-organize to create realistic oceanic biogeochemical gradients. Community size spectra and chlorophyll-a concentrations emerge in the model with reasonable fidelity to observations. The model is run repeatedly with randomly-generated microbial communities and each time realistic gradients in community size spectra, chlorophyll-a, and forms of nitrogen develop. This supports the hypothesis that the metabolic potential of a community rather than the realized species composition is the primary factor setting vertical and horizontal environmental gradients. Vertical distributions of nitrogen and transcripts for genes involved in nitrification are broadly consistent with observations. Modeled gene and transcript abundance for nitrogen cycling and processing of land-derived organic material match observations along the extreme gradients in the Amazon River plume, and they help to explain the factors controlling observed variability.

Physiological and genotype-specific factors associated with grain quality changes in rice exposed to high ozone.

PubMed

Jing, Liquan; Dombinov, Vitalij; Shen, Shibo; Wu, Yanzhen; Yang, Lianxin; Wang, Yunxia; Frei, Michael

2016-03-01

Rising tropospheric ozone concentrations in Asia affect the yield and quality of rice. This study investigated ozone-induced changes in rice grain quality in contrasting rice genotypes, and explored the associated physiological processes during the reproductive growth phase. The ozone sensitive variety Nipponbare and a breeding line (L81) containing two tolerance QTLs in Nipponbare background were exposed to 100 ppb ozone (8 h per day) or control conditions throughout their growth. Ozone affected grain chalkiness and protein concentration and composition. The percentage of chalky grains was significantly increased in Nipponbare but not in L81. Physiological measurements suggested that grain chalkiness was associated with a drop in foliar carbohydrate and nitrogen levels during grain filling, which was less pronounced in the tolerant L81. Grain total protein concentration was significantly increased in the ozone treatment, although the albumin fraction (water soluble protein) decreased. The increase in protein was more pronounced in L81, due to increases in the glutelin fraction in this genotype. Amino acids responded differently to the ozone treatment. Three essential amino acids (leucine, methionine and threonine) showed significant increases, while seven showed significant treatment by genotype interactions, mostly due to more positive responses in L81. The trend of increased grain protein was in contrast to foliar nitrogen levels, which were negatively affected by ozone. A negative correlation between grain protein and foliar nitrogen in ozone stress indicated that higher grain protein cannot be explained by a concentration effect in all tissues due to lower biomass production. Rather, ozone exposure affected the nitrogen distribution, as indicated by altered foliar activity of the enzymes involved in nitrogen metabolism, such as glutamine synthetase and glutamine-2-oxoglutarate aminotransferase. Our results demonstrate differential responses of grain quality

Model reduction for agent-based social simulation: coarse-graining a civil violence model.

PubMed

Zou, Yu; Fonoberov, Vladimir A; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

Model reduction for agent-based social simulation: Coarse-graining a civil violence model

NASA Astrophysics Data System (ADS)

Zou, Yu; Fonoberov, Vladimir A.; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G.

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

A Simple Model of Nitrogen Concentration, Throughput, and Denitrification in Estuaries

EPA Science Inventory

The Estuary Nitrogen Model (ENM) is a mass balance model that includes calculation of nitrogen losses within bays and estuaries using system flushing time. The model has been used to demonstrate the dependence of throughput and denitrification of nitrogen in bays and estuaries on...

Rotation-induced grain growth and stagnation in phase-field crystal models.

PubMed

Bjerre, Mathias; Tarp, Jens M; Angheluta, Luiza; Mathiesen, Joachim

2013-08-01

We consider grain growth and stagnation in polycrystalline microstructures. From the phase-field crystal modeling of the coarsening dynamics, we identify a transition from a grain-growth stagnation upon deep quenching below the melting temperature T(m) to a continuous coarsening at shallower quenching near T(m). The grain evolution is mediated by local grain rotations. In the deep quenching regime, the grain assembly typically reaches a metastable state where the kinetic barrier for recrystallization across boundaries is too large and grain rotation with subsequent coalescence or boundary motion is infeasible. For quenching near T(m), we find that the grain growth depends on the average rate of grain rotation, and follows a power-law behavior with time, with a scaling exponent that depends on the quenching depth.

[Effects of controlled-release fertilizers on summer maize grain yield, field ammonia volatilization, and fertilizer nitrogen use efficiency].

PubMed

Zhao, Bin; Dong, Shu-Ting; Wang, Kong-Jun; Zhang, Ji-Wang; Liu, Peng

2009-11-01

A field experiment with colophony-coated fertilizer (CRF) and sulfur-coated fertilizer (SCF) showed that under the same application rates of N, P and K, applying CRF and SCF increased the summer maize grain yield by 13.15% and 14.15%, respectively, compared to the application of common compound fertilizer CCF. When the applied amount of CRF and SCF was decreased by 25%, the yield increment was 9.69% and 10.04%, respectively; and when the applied amount of CRF and SCF was decreased by 50%, the yield had less difference with that under CCF application. The field ammonia volatilization rate in treatments CRF and SCF increased slowly, with a peak appeared 7 days later than that in treatment CCF, and the total amount of ammonia volatilization in treatments CRF and SCF was ranged from 0.78 kg N x hm(-2) to 4.43 kg N x hm(-2), with a decrement of 51.34%-91.34% compared to that in treatment CCF. The fertilizer nitrogen use efficiency and agronomic nitrogen use efficiency of CRF and SCF were also significantly higher than those of CCF.

Effects of grain source, grain processing, and protein degradability on rumen kinetics and microbial protein synthesis in Boer kids.

PubMed

Brassard, M-E; Chouinard, P Y; Berthiaume, R; Tremblay, G F; Gervais, R; Martineau, R; Cinq-Mars, D

2015-11-01

Microbial protein synthesis in the rumen would be optimized when dietary carbohydrates and proteins have synchronized rates and extent of degradation. The aim of this study was to evaluate the effect of varying ruminal degradation rate of energy and nitrogen sources on intake, nitrogen balance, microbial protein yield, and kinetics of nutrients in the rumen of growing kids. Eight Boer goats (38.2 ± 3.0 kg) were used. The treatments were arranged in a split-plot Latin square design with grain sources (barley or corn) forming the main plots (squares). Grain processing methods and levels of protein degradability formed the subplots in a 2 × 2 factorial arrangement for a total of 8 dietary treatments. The grain processing method was rolling for barley and cracking for corn. Levels of protein degradability were obtained by feeding untreated soybean meal (SBM) or heat-treated soybean meal (HSBM). Each experimental period lasted 21 d, consisting of a 10-d adaptation period, a 7-d digestibility determination period, and a 4-d rumen evacuation and sampling period. Kids fed with corn had higher purine derivatives (PD) excretion when coupled with SBM compared with HSBM and the opposite occurred with barley-fed kids ( ≤ 0.01). Unprocessed grain offered with SBM led to higher PD excretion than with HSBM whereas protein degradability had no effect when processed grain was fed ( ≤ 0.03). Results of the current experiment with high-concentrate diets showed that microbial N synthesis could be maximized in goat kids by combining slowly fermented grains (corn or unprocessed grains) with a highly degradable protein supplement (SBM). With barley, a more rapidly fermented grain, a greater microbial N synthesis was observed when supplementing a low-degradable protein (HSBM).

Plant Nitrogen Uptake in Terrestrial Biogeochemical Models

NASA Astrophysics Data System (ADS)

Marti, Alejandro; Cox, Peter; Sitch, Stephen; Jones, Chris; Liddicoat, spencer

2013-04-01

Most terrestrial biogeochemical models featured in the last Intergovernmental Panel on Climate Change (IPPC) Assessment Report highlight the importance of the terrestrial Carbon sequestration and feedbacks between the terrestrial Carbon cycle and the climate system. However, these models have been criticized for overestimating predicted Carbon sequestration and its potential climate feedback when calculating the rate of future climate change because they do not account for the Carbon sequestration constraints caused by nutrient limitation, particularly Nitrogen (N). This is particularly relevant considering the existence of a substantial deficit of Nitrogen for plants in most areas of the world. To date, most climate models assume that plants have access to as much Nitrogen as needed, but ignore the nutrient requirements for new vegetation growth. Determining the natural demand and acquisition for Nitrogen and its associated resource optimization is key when accounting for the Carbon sequestration constrains caused by nutrient limitation. The few climate models that include C-N dynamics have illustrated that the stimulation of plant growth over the coming century may be two to three times smaller than previously predicted. This reduction in growth is partially offset by an increase in the availability of nutrients resulting from an accelerated rate of decomposition of dead plants and other organic matter that occurring with a rise in temperature. However, this offset does not counterbalance the reduced level of plant growth calculated by natural nutrient limitations. Additionally, Nitrogen limitation is also expected to become more pronounced in some ecosystems as atmospheric CO2 concentration increases; resulting in less new growth and higher atmospheric CO2 concentrations than originally expected. This study compares alternative models of plant N uptake as found in different terrestrial biogeochemical models against field measurements, and introduces a new N

Life cycle assessment of fuel ethanol derived from corn grain via dry milling.

PubMed

Kim, Seungdo; Dale, Bruce E

2008-08-01

Life cycle analysis enables to investigate environmental performance of fuel ethanol used in an E10 fueled compact passenger vehicle. Ethanol is derived from corn grain via dry milling. This type of analysis is an important component for identifying practices that will help to ensure that a renewable fuel, such as ethanol, may be produced in a sustainable manner. Based on data from eight counties in seven Corn Belt states as corn farming sites, we show ethanol derived from corn grain as E10 fuel would reduce nonrenewable energy and greenhouse gas emissions, but would increase acidification, eutrophication and photochemical smog, compared to using gasoline as liquid fuel. The ethanol fuel systems considered in this study offer economic benefits, namely more money returned to society than the investment for producing ethanol. The environmental performance of ethanol fuel system varies significantly with corn farming sites because of different crop management practices, soil properties, and climatic conditions. The dominant factor determining most environmental impacts considered here (i.e., greenhouse gas emissions, acidification, eutrophication, and photochemical smog formation) is soil related nitrogen losses (e.g., N2O, NOx, and NO3-). The sources of soil nitrogen include nitrogen fertilizer, crop residues, and air deposition. Nitrogen fertilizer is probably the primary source. Simulations using an agro-ecosystem model predict that planting winter cover crops would reduce soil nitrogen losses and increase soil organic carbon levels, thereby greatly improving the environmental performance of the ethanol fuel system.

Sticking properties of ice grains

NASA Astrophysics Data System (ADS)

Jongmanns, M.; Kumm, M.; Wurm, G.; Wolf, D. E.; Teiser, J.

2017-06-01

We study the size dependence of pull-off forces of water ice in laboratory experiments and numerical simulations. To determine the pull-off force in our laboratory experiments, we use a liquid nitrogen cooled centrifuge. Depending on its rotation frequency, spherical ice grains detach due to the centrifugal force which is related to the adhesive properties. Numerical simulations are conducted by means of molecular dynamics simulations of hexagonal ice using a standard coarse-grained water potential. The pull-off force of a single contact between two spherical ice grains is measured due to strain controlled simulations. Both, the experimental study and the simulations reveal a dependence between the pull-off force and the (reduced) particle radii, which differ significantly from the linear dependence of common contact theories.

Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing

NASA Astrophysics Data System (ADS)

Farrell, Kathryn; Oden, J. Tinsley

2014-07-01

Coarse-grained models of atomic systems, created by aggregating groups of atoms into molecules to reduce the number of degrees of freedom, have been used for decades in important scientific and technological applications. In recent years, interest in developing a more rigorous theory for coarse graining and in assessing the predictivity of coarse-grained models has arisen. In this work, Bayesian methods for the calibration and validation of coarse-grained models of atomistic systems in thermodynamic equilibrium are developed. For specificity, only configurational models of systems in canonical ensembles are considered. Among major challenges in validating coarse-grained models are (1) the development of validation processes that lead to information essential in establishing confidence in the model's ability predict key quantities of interest and (2), above all, the determination of the coarse-grained model itself; that is, the characterization of the molecular architecture, the choice of interaction potentials and thus parameters, which best fit available data. The all-atom model is treated as the "ground truth," and it provides the basis with respect to which properties of the coarse-grained model are compared. This base all-atom model is characterized by an appropriate statistical mechanics framework in this work by canonical ensembles involving only configurational energies. The all-atom model thus supplies data for Bayesian calibration and validation methods for the molecular model. To address the first challenge, we develop priors based on the maximum entropy principle and likelihood functions based on Gaussian approximations of the uncertainties in the parameter-to-observation error. To address challenge (2), we introduce the notion of model plausibilities as a means for model selection. This methodology provides a powerful approach toward constructing coarse-grained models which are most plausible for given all-atom data. We demonstrate the theory and

Modeling of Austenite Grain Growth During Austenitization in a Low Alloy Steel

NASA Astrophysics Data System (ADS)

Dong, Dingqian; Chen, Fei; Cui, Zhenshan

2016-01-01

The main purpose of this work is to develop a pragmatic model to predict austenite grain growth in a nuclear reactor pressure vessel steel. Austenite grain growth kinetics has been investigated under different heating conditions, involving heating temperature, holding time, as well as heating rate. Based on the experimental results, the mathematical model was established by regression analysis. The model predictions present a good agreement with the experimental data. Meanwhile, grain boundary precipitates and pinning effects on grain growth were studied by transmission electron microscopy. It is found that with the increasing of the temperature, the second-phase particles tend to be dissolved and the pinning effects become smaller, which results in a rapid growth of certain large grains with favorable orientation. The results from this study provide the basis for the establishment of large-sized ingot heating specification for SA508-III steel.

Significance of the model considering mixed grain-size for inverse analysis of turbidites

NASA Astrophysics Data System (ADS)

Nakao, K.; Naruse, H.; Tokuhashi, S., Sr.

2016-12-01

A method for inverse analysis of turbidity currents is proposed for application to field observations. Estimation of initial condition of the catastrophic events from field observations has been important for sedimentological researches. For instance, there are various inverse analyses to estimate hydraulic conditions from topography observations of pyroclastic flows (Rossano et al., 1996), real-time monitored debris-flow events (Fraccarollo and Papa, 2000), tsunami deposits (Jaffe and Gelfenbaum, 2007) and ancient turbidites (Falcini et al., 2009). These inverse analyses need forward models and the most turbidity current models employ uniform grain-size particles. The turbidity currents, however, are the best characterized by variation of grain-size distribution. Though there are numerical models of mixed grain-sized particles, the models have difficulty in feasibility of application to natural examples because of calculating costs (Lesshaft et al., 2011). Here we expand the turbidity current model based on the non-steady 1D shallow-water equation at low calculation costs for mixed grain-size particles and applied the model to the inverse analysis. In this study, we compared two forward models considering uniform and mixed grain-size particles respectively. We adopted inverse analysis based on the Simplex method that optimizes the initial conditions (thickness, depth-averaged velocity and depth-averaged volumetric concentration of a turbidity current) with multi-point start and employed the result of the forward model [h: 2.0 m, U: 5.0 m/s, C: 0.01%] as reference data. The result shows that inverse analysis using the mixed grain-size model found the known initial condition of reference data even if the condition where the optimization started is deviated from the true solution, whereas the inverse analysis using the uniform grain-size model requires the condition in which the starting parameters for optimization must be in quite narrow range near the solution. The

Global Coupled Carbon and Nitrogen Models: Successes, Failures and What next?

NASA Astrophysics Data System (ADS)

Holland, E. A.

2011-12-01

Over the last few years, there has been a great deal of progress in modeling coupled terrestrial global carbon and nitrogen cycles and their roles in Earth System models. The collection of recent models provides some surprising results and insights. A critical question for Earth system models is: How do the coupled C/N model results impact atmospheric carbon dioxide concentrations compared to carbon only models? Some coupled models predict increased atmospheric carbon dioxide concentrations, the result expected from nitrogen-limited photosynthesis uptake of carbon dioxide, while others predict little change or decreased carbon dioxide uptake with a coupled carbon and nitrogen cycle. With this range of impacts for climate critical atmospheric carbon dioxide concentrations, there is clearly a need for additional comparison of measurements and models. Randerson et al.'s CLAMP study provided important constraints and comparison for primarily for aboveground carbon uptake. However, nitrogen supply is largely determined decomposition and soil processes. I will present comparisons of NCAR's CESM results with soil and litter carbon and nitrogen fluxes and standing stocks. These belowground data sets of both carbon and nitrogen provide important benchmarks for coupled C/N models.

Plant Nitrogen Uptake in Terrestrial Biogeochemical Models

NASA Astrophysics Data System (ADS)

Marti Donati, A.; Cox, P.; Smith, M. J.; Purves, D.; Sitch, S.; Jones, C. D.

2013-12-01

Most terrestrial biogeochemical models featured in the last Intergovernmental Panel on Climate Change (IPPC) Assessment Report highlight the importance of the terrestrial Carbon sequestration and feedbacks between the terrestrial Carbon cycle and the climate system. However, these models have been criticized for overestimating predicted Carbon sequestration and its potential climate feedback when calculating the rate of future climate change because they do not account for the Carbon sequestration constraints caused by nutrient limitation, particularly Nitrogen (N). This is particularly relevant considering the existence of a substantial deficit of Nitrogen for plants in most areas of the world. To date, most climate models assume that plants have access to as much Nitrogen as needed, but ignore the nutrient requirements for new vegetation growth. Determining the natural demand and acquisition for Nitrogen and its associated resource optimization is key when accounting for the Carbon sequestration constrains caused by nutrient limitation. The few climate models that include C-N dynamics have illustrated that the stimulation of plant growth over the coming century may be significantly smaller than previously predicted. However, models exhibit wide differences in their predictive accuracy and lead to widely diverging and inconsistent projections accounting for an uncertain Carbon sequestration decrease due to Nitrogen limitation ranging from 7 to 64%. This reduction in growth is partially offset by an increase in the availability of nutrients resulting from an accelerated rate of decomposition of dead plants and other organic matter that occurring with a rise in temperature. However, this offset does not counterbalance the reduced level of plant growth calculated by natural nutrient limitations. Additionally, Nitrogen limitation is also expected to become more pronounced in some ecosystems as atmospheric CO2 concentration increases; resulting in less new growth and

Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network

NASA Astrophysics Data System (ADS)

Valencia, Daniel; Wilson, Evan; Jiang, Zhengping; Valencia-Zapata, Gustavo A.; Wang, Kuang-Chung; Klimeck, Gerhard; Povolotskyi, Michael

2018-04-01

Orientation effects on the specific resistance of copper grain boundaries are studied systematically with two different atomistic tight-binding methods. A methodology is developed to model the specific resistance of grain boundaries in the ballistic limit using the embedded atom model, tight- binding methods, and nonequilibrium Green's functions. The methodology is validated against first-principles calculations for thin films with a single coincident grain boundary, with 6.4% deviation in the specific resistance. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of specific resistances is close to normal. Finally, a compact model for grain-boundary-specific resistance is constructed based on a neural network.

Role of translational entropy in spatially inhomogeneous, coarse-grained models

NASA Astrophysics Data System (ADS)

Langenberg, Marcel; Jackson, Nicholas E.; de Pablo, Juan J.; Müller, Marcus

2018-03-01

Coarse-grained models of polymer and biomolecular systems have enabled the computational study of cooperative phenomena, e.g., self-assembly, by lumping multiple atomistic degrees of freedom along the backbone of a polymer, lipid, or DNA molecule into one effective coarse-grained interaction center. Such a coarse-graining strategy leaves the number of molecules unaltered. In order to treat the surrounding solvent or counterions on the same coarse-grained level of description, one can also stochastically group several of those small molecules into an effective, coarse-grained solvent bead or "fluid element." Such a procedure reduces the number of molecules, and we discuss how to compensate the concomitant loss of translational entropy by density-dependent interactions in spatially inhomogeneous systems.

Modeling reactive nitrogen in North America: recent ...

EPA Pesticide Factsheets

Nitrogen is an essential building block of all proteins and thus an essential nutrient for all life. The bulk of nitrogen in the environment is tightly bound as non-reactive N2. Reactive nitrogen, which is naturally produced via enzymatic reactions, forest fires and lightning, is continually recycled and cascades through air, water, and soil media (Galloway et al., 2003). Human activity has perturbed this cycle through the combustion of fossil fuels and synthesis of fertilizers. The anthropogenic contribution to this cycle is now larger than natural sources in the United States and globally (Galloway et al., 2004). Reactive nitrogen enters the biosphere primarily from emissions of oxidized nitrogen to the atmosphere from combustion sources, as inorganic fertilizer applied to crops as reduced nitrogen fixed from atmospheric N2 through the Haber-Bosch process, as organic fertilizers such as manure, and through the cultivation of nitrogen fixing crops (Canfield et al., 2010). Both the United States (US) Clean Air Act and the Canadian Environmental Protection Act (CEPA) have substantially reduced the emissions of oxidized nitrogen in North America through NOx controls on smokestacks and exhaust pipes (Sickles and Shadwick, 2015; AQA, 2015). However, reduced nitrogen emissions have remained constant during the last few decades of emission reductions. The National Exposure Research Laboratory’s Atmospheric Modeling Division (AMAD) c

Increasing Sucrose Uptake Capacity of Wheat Grains Stimulates Storage Protein Synthesis1[W

PubMed Central

Weichert, Nicola; Saalbach, Isolde; Weichert, Heiko; Kohl, Stefan; Erban, Alexander; Kopka, Joachim; Hause, Bettina; Varshney, Alok; Sreenivasulu, Nese; Strickert, Marc; Kumlehn, Jochen; Weschke, Winfriede; Weber, Hans

2010-01-01

Increasing grain sink strength by improving assimilate uptake capacity could be a promising approach toward getting higher yield. The barley (Hordeum vulgare) sucrose transporter HvSUT1 (SUT) was expressed under control of the endosperm-specific Hordein B1 promoter (HO). Compared with the wild type, transgenic HOSUT grains take up more sucrose (Suc) in vitro, showing that the transgene is functional. Grain Suc levels are not altered, indicating that Suc fluxes are influenced rather than steady-state levels. HOSUT grains have increased percentages of total nitrogen and prolamins, which is reflected in increased levels of phenylalanine, tyrosine, tryptophan, isoleucine, and leucine at late grain development. Transcript profiling indicates specific stimulation of prolamin gene expression at the onset of storage phase. Changes in gene expression and metabolite levels related to carbon metabolism and amino acid biosynthesis suggest deregulated carbon-nitrogen balance, which together indicate carbon sufficiency and relative depletion of nitrogen. Genes, deregulated together with prolamin genes, might represent candidates, which respond positively to assimilate supply and are related to sugar-starch metabolism, cytokinin and brassinosteroid functions, cell proliferation, and sugar/abscisic acid signaling. Genes showing inverse expression patterns represent potential negative regulators. It is concluded that HvSUT1 overexpression increases grain protein content but also deregulates the metabolic status of wheat (Triticum aestivum) grains, accompanied by up-regulated gene expression of positive and negative regulators related to sugar signaling and assimilate supply. In HOSUT grains, alternating stimulation of positive and negative regulators causes oscillatory patterns of gene expression and highlights the capacity and great flexibility to adjust wheat grain storage metabolism in response to metabolic alterations. PMID:20018590

Water and Temperature Stresses Impact Canola (Brassica napus L.) Fatty Acid, Protein, and Yield over Nitrogen and Sulfur.

PubMed

Hammac, W Ashley; Maaz, Tai M; Koenig, Richard T; Burke, Ian C; Pan, William L

2017-12-06

Interactive effects of weather and soil nutrient status often control crop productivity. An experiment was conducted to determine effects of nitrogen (N) and sulfur (S) fertilizer rate, soil water, and atmospheric temperature on canola (Brassica napus L.) fatty acid (FA), total oil, protein, and grain yield. Nitrogen and sulfur were assessed in a 4-yr study with two locations, five N rates (0, 45, 90, 135, and 180 kg ha -1 ), and two S rates (0 and 17 kg ha -1 ). Water and temperature were assessed using variability across 12 site-years of dryland canola production. Effects of N and S were inconsistent. Unsaturated FA, oleic acid, grain oil, protein, and theoretical maximum grain yield were highly related to water and temperature variability across the site-years. A nonlinear model identified water and temperature conditions that enabled production of maximum unsaturated FA content, oleic acid content, total oil, protein, and theoretical maximum grain yield. Water and temperature variability played a larger role than soil nutrient status on canola grain constituents and yield.

Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases.

PubMed

Fraaije, Johannes G E M; van Male, Jan; Becherer, Paul; Serral Gracià, Rubèn

2016-12-27

We calibrate coarse-grained interaction potentials suitable for screening large data sets in top-down fashion. Three new algorithms are introduced: (i) automated decomposition of molecules into coarse-grained units (fragmentation); (ii) Coarse-Grained Reference Interaction Site Model-Hypernetted Chain (CG RISM-HNC) as an intermediate proxy for dissipative particle dynamics (DPD); and (iii) a simple top-down coarse-grained interaction potential/model based on activity coefficient theories from engineering (using COSMO-RS). We find that the fragment distribution follows Zipf and Heaps scaling laws. The accuracy in Gibbs energy of mixing calculations is a few tenths of a kilocalorie per mole. As a final proof of principle, we use full coarse-grained sampling through DPD thermodynamics integration to calculate log P OW for 4627 compounds with an average error of 0.84 log unit. The computational speeds per calculation are a few seconds for CG RISM-HNC and a few minutes for DPD thermodynamic integration.

Variation for nitrogen use efficiency traits in current and historical Great Plains hard winter wheat

USDA-ARS?s Scientific Manuscript database

Wheat genotypes that efficiently capture and convert available soil nitrogen into harvested grain protein are key to sustainably meeting the rising global demand for grain protein. The purposes of this study were to characterize the genetic variation for nitrogen use efficiency (NUE) traits within ...

A Model of Silicate Grain Nucleation and Growth in Circumstellar Outflows

NASA Technical Reports Server (NTRS)

Paquette, John A.; Ferguson, Frank T.; Nuth, Joseph A., III

2011-01-01

Based on its abundance, high bond energy, and recent measurements of its vapor pressure SiO is a natural candidate for dust nucleation in circumstellar outflows around asymptotic giant branch stars. In this paper, we describe a model of the nucleation and growth of silicate dust in such outflows. The sensitivity of the model to varying choices of poorly constrained chemical parameters is explored, and the merits of using scaled rather than classical nucleation theory are briefly considered, An elaboration of the model that includes magnesium and iron as growth species is then presented and discussed. The composition of the bulk of the grains derived from the model is consistent with olivines and pyroxenes, but somewhat metal-rich grains and very small, nearly pure SiO grains are also produced,

Improving Model Representation of Reduced Nitrogen in the Greater Yellowstone Area

NASA Astrophysics Data System (ADS)

Thompson, T. M.

2015-12-01

Human activity, including fossil fuel combustion and agriculture has greatly increased the amount of reactive nitrogen (RN) in the atmosphere and its subsequent deposition to land. Increases in deposition of RN compounds can adversely affect sensitive ecosystems and is a growing problem in many natural areas. The National Park Service in conjunction with Colorado State University researchers and assistance from the Forest Service conducted the Grand Teton Reactive Nitrogen Deposition Study (GrandTReNDS) involving spatially and temporally detailed measurements of RN during spring/summer 2011. In this work it was found that during summer months at the high elevation site Grand Targhee, 62% of the nitrogen deposition was due to reduced nitrogen, about equally split between dry and wet deposition, oxidized nitrogen accounted for 27% of the total, and the remaining was wet deposited organic nitrogen. An important next step to GrandTReNDS is the use of chemical transport models (CTMs) to estimate source contributions to RN in the park. Given the large contribution of reduced nitrogen species to total nitrogen deposition in the park, understanding and properly characterizing ammonia in CTMs is critical to estimating the total nitrogen deposition. A model performance evaluation of the CAMx uni-directional model and CMAQ bi-direction and uni-directional 2011 model simulations versus GrandTReNDS and other datasets was conducted. Preliminary results suggest that, in some areas, model performance of ambient ammonia concentration is more sensitive to the spatial resolution of the model and the accuracy of the spatial representation of emissions than to the incorporation of bi-directional flux. Additional model sensitivity runs, including sensitivity to resolution (with and without bi-directional flux capabilities), changes to model estimated ammonia dry deposition velocities, and improved representation of the spatial distribution of ammonia emissions, are used to identify the

A coarse grain model for protein-surface interactions

NASA Astrophysics Data System (ADS)

Wei, Shuai; Knotts, Thomas A.

2013-09-01

The interaction of proteins with surfaces is important in numerous applications in many fields—such as biotechnology, proteomics, sensors, and medicine—but fundamental understanding of how protein stability and structure are affected by surfaces remains incomplete. Over the last several years, molecular simulation using coarse grain models has yielded significant insights, but the formalisms used to represent the surface interactions have been rudimentary. We present a new model for protein surface interactions that incorporates the chemical specificity of both the surface and the residues comprising the protein in the context of a one-bead-per-residue, coarse grain approach that maintains computational efficiency. The model is parameterized against experimental adsorption energies for multiple model peptides on different types of surfaces. The validity of the model is established by its ability to quantitatively and qualitatively predict the free energy of adsorption and structural changes for multiple biologically-relevant proteins on different surfaces. The validation, done with proteins not used in parameterization, shows that the model produces remarkable agreement between simulation and experiment.

Coupled Finite Element ? Potts Model Simulations of Grain Growth in Copper Interconnects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Radhakrishnan, Balasubramaniam; Gorti, Sarma B

The paper addresses grain growth in copper interconnects in the presence of thermal expansion mismatch stresses. The evolution of grain structure and texture in copper in the simultaneous presence of two driving forces, curvature and elastic stored energy difference, is modeled by using a hybrid Potts model simulation approach. The elastic stored energy is calculated by using the commercial finite element code ABAQUS, where the effect of elastic anisotropy on the thermal mismatch stress and strain distribution within a polycrystalline grain structure is modeled through a user material (UMAT) interface. Parametric studies on the effect of trench width and themore » height of the overburden were carried out. The results show that the grain structure and texture evolution are significantly altered by the presence of elastic strain energy.« less

Stochastic and Deterministic Approaches to Gas-grain Modeling of Interstellar Sources

NASA Astrophysics Data System (ADS)

Vasyunin, Anton; Herbst, Eric; Caselli, Paola

During the last decade, our understanding of the chemistry on surfaces of interstellar grains has been significantly enchanced. Extensive laboratory studies have revealed complex structure and dynamics in interstellar ice analogues, thus making our knowledge much more detailed. In addition, the first qualitative investigations of new processes were made, such as non-thermal chemical desorption of species from dust grains into the gas. Not surprisingly, the rapid growth of knowledge about the physics and chemistry of interstellar ices led to the development of a new generation of astrochemical models. The models are typically characterized by more detailed treatments of the ice physics and chemistry than previously. The utilized numerical approaches vary greatly from microscopic models, in which every single molecule is traced, to ``mean field'' macroscopic models, which simulate the evolution of averaged characteristics of interstellar ices, such as overall bulk composition. While microscopic models based on a stochastic Monte Carlo approach are potentially able to simulate the evolution of interstellar ices with an account of most subtle effects found in a laboratory, their use is often impractical due to limited knowledge about star-forming regions and huge computational demands. On the other hand, deterministic macroscopic models that often utilize kinetic rate equations are computationally efficient but experience difficulties in incorporation of such potentially important effects as ice segregation or discreteness of surface chemical reactions. In my talk, I will review the state of the art in the development of gas-grain astrochemical models. I will discuss how to incorporate key features of ice chemistry and dynamics in the gas-grain astrochemical models, and how the incorporation of recent laboratory findings into gas-grain models helps to better match observations.

Multilevel model of polycrystalline materials: grain boundary sliding description

NASA Astrophysics Data System (ADS)

Sharifullina, E.; Shveykin, A.; Trusov, P.

2017-12-01

Material behavior description in a wide range of thermomechanical effects is one of the topical areas in mathematical modeling. Inclusion of grain boundary sliding as an important mechanism of polycrystalline material deformation at elevated temperatures and predominant deformation mechanism of metals and alloys in structural superplasticity allows to simulate various deformation regimes and their transitions (including superplasticity regime with switch-on and switch-off regimes). The paper is devoted to description of grain boundary sliding in structure of two-level model, based on crystal plasticity, and relations for determination the contribution of this mechanism to inelastic deformation. Some results are presented concerning computational experiments of polycrystalline representative volume deformation using developed model.

Genomic regions associated with the nitrogen limitation response revealed in a global wheat core collection.

PubMed

Bordes, Jacques; Ravel, C; Jaubertie, J P; Duperrier, B; Gardet, O; Heumez, E; Pissavy, A L; Charmet, G; Le Gouis, J; Balfourier, F

2013-03-01

Modern wheat (Triticum aestivum L.) varieties in Western Europe have mainly been bred, and selected in conditions where high levels of nitrogen-rich fertilizer are applied. However, high input crop management has greatly increased the risk of nitrates leaching into groundwater with negative impacts on the environment. To investigate wheat nitrogen tolerance characteristics that could be adapted to low input crop management, we supplied 196 accessions of a wheat core collection of old and modern cultivars with high or moderate amounts of nitrogen fertilizer in an experimental network consisting of three sites and 2 years. The main breeding traits were assessed including grain yield and grain protein content. The response to nitrogen level was estimated for grain yield and grain number per m(2) using both the difference and the ratio between performance at the two input levels and the slope of joint regression. A large variability was observed for all the traits studied and the response to nitrogen level. Whole genome association mapping was carried out using 899 molecular markers taking into account the five ancestral group structure of the collection. We identified 54 main regions involving almost all chromosomes that influence yield and its components, plant height, heading date and grain protein concentration. Twenty-three regions, including several genes, spread over 16 chromosomes were involved in the response to nitrogen level. These chromosomal regions may be good candidates to be used in breeding programs to improve the performance of wheat varieties at moderate nitrogen input levels.

One-Dimensional Simulations for Spall in Metals with Intra- and Inter-grain failure models

NASA Astrophysics Data System (ADS)

Ferri, Brian; Dwivedi, Sunil; McDowell, David

2017-06-01

The objective of the present work is to model spall failure in metals with coupled effect of intra-grain and inter-grain failure mechanisms. The two mechanisms are modeled by a void nucleation, growth, and coalescence (VNGC) model and contact-cohesive model respectively. Both models were implemented in a 1-D code to simulate spall in 6061-T6 aluminum at two impact velocities. The parameters of the VNGC model without inter-grain failure and parameters of the cohesive model without intra-grain failure were first determined to obtain pull-back velocity profiles in agreement with experimental data. With the same impact velocities, the same sets of parameters did not predict the velocity profiles when both mechanisms were simultaneously activated. A sensitivity study was performed to predict spall under combined mechanisms by varying critical stress in the VNGC model and maximum traction in the cohesive model. The study provided possible sets of the two parameters leading to spall. Results will be presented comparing the predicted velocity profile with experimental data using one such set of parameters for the combined intra-grain and inter-grain failures during spall. Work supported by HDTRA1-12-1-0004 gran and by the School of Mechanical Engineering GTA.

Activated carbon from pyrolysis of brewer's spent grain: Production and adsorption properties.

PubMed

Vanreppelen, Kenny; Vanderheyden, Sara; Kuppens, Tom; Schreurs, Sonja; Yperman, Jan; Carleer, Robert

2014-07-01

Brewer's spent grain is a low cost residue generated by the brewing industry. Its chemical composition (high nitrogen content 4.35 wt.%, fibres, etc.) makes it very useful for the production of added value in situ nitrogenised activated carbon. The composition of brewer's spent grain revealed high amounts of cellulose (20.8 wt.%), hemicellulose (48.78 wt.%) and lignin (11.3 wt.%). The fat, ethanol extractives and ash accounted for 8.17 wt.%, 4.7 wt.% and 3.2 wt.%, respectively. Different activated carbons were produced in a lab-scale pyrolysis/activation reactor by applying several heat and steam activation profiles on brewer's spent grain. Activated carbon yields from 16.1 to 23.6 wt.% with high N-contents (> 2 wt.%) were obtained. The efficiency of the prepared activated carbons for phenol adsorption was studied as a function of different parameters: pH, contact time and carbon dosage relative to two commercial activated carbons. The equilibrium isotherms were described by the non-linear Langmuir and Freundlich models, and the kinetic results were fitted using the pseudo-first-order model and the pseudo-second-order model. The feasibility of an activated carbon production facility (onsite and offsite) that processes brewer's spent grain for different input feeds is evaluated based on a techno-economic model for estimating the net present value. Even though the model assumptions start from a rather pessimistic scenario, encouraging results for a profitable production of activated carbon using brewer's spent grain are obtained. © The Author(s) 2014.

Modeling phytoremediation of nitrogen-polluted water using water hyacinth (Eichhornia crassipes)

NASA Astrophysics Data System (ADS)

Mayo, Aloyce W.; Hanai, Emmanuel E.

2017-08-01

Water hyacinth (Eichhornia crassipes) has a great potential for purification of wastewater through physical, chemical and biological mechanisms. In an attempt to improve the quality of effluents discharged from waste stabilization ponds at the University of Dar es Salaam, a pilot plant was constructed to experiment the effectiveness of this plants for transformation and removal of nitrogen. Samples of wastewater were collected and examined for water quality parameters, including pH, temperature, dissolved oxygen, and various forms of nitrogen, which were used as input parameters in a kinetic mathematical model. A conceptual model was then developed to model various processes in the system using STELLA 6.0.1 software. The results show that total nitrogen was removed by 63.9%. Denitrification contributed 73.8% of the removed nitrogen. Other dominant nitrogen removal mechanisms are net sedimentation and uptake by water hyacinth, which contributed 16.7% and 9.5% of the removed nitrogen, respectively. The model indicated that in presence of water hyacinth biofilm about 1.26 g Nm-2day-1 of nitrogen was removed. However, in the absence of biofilm in water hyacinth pond, the permanent nitrogen removal was only 0.89 g Nm-2day-1. This suggests that in absence of water hyacinth, the efficiency of nitrogen removal would decrease by 29.4%.

Hydrate Formation in Gas-Rich Marine Sediments: A Grain-Scale Model

NASA Astrophysics Data System (ADS)

Holtzman, R.; Juanes, R.

2009-12-01

We present a grain-scale model of marine sediment, which couples solid- and multiphase fluid-mechanics together with hydrate kinetics. The model is applied to investigate the spatial distribution of the different methane phases - gas and hydrate - within the hydrate stability zone. Sediment samples are generated from three-dimensional packs of spherical grains, mapping the void space into a pore network by tessellation. Gas invasion into the water-saturated sample is simulated by invasion-percolation, coupled with a discrete element method that resolves the grain mechanics. The coupled model accounts for forces exerted by the fluids, including cohesion associated with gas-brine surface tension. Hydrate growth is represented by a hydrate film along the gas-brine interface, which increases sediment cohesion by cementing the grain contacts. Our model of hydrate growth includes the possible rupture of the hydrate layer, which leads to the creation of new gas-water interface. In previous work, we have shown that fine-grained sediments (FGS) exhibit greater tendency to fracture, whereas capillary invasion is the preferred mode of methane gas transport in coarse-grained sediments (CGS). The gas invasion pattern has profound consequences on the hydrate distribution: a larger area-to-volume ratio of the gas cluster leads to a larger drop in gas pressure inside the growing hydrate shell, causing it to rupture. Repeated cycles of imbibition and hydrate growth accompanied by trapping of gas allow us to determine the distribution of hydrate and gas within the sediment as a function of time. Our pore-scale model suggests that, even when film rupture takes place, the conversion of gas to hydrate is slow. This explains two common field observations: the coexistence of gas and hydrate within the hydrate stability zone in CGS, and the high methane fluxes through fracture conduits in FGS. These results demonstrate the importance of accounting for the strong coupling among multiphase

Recent Advances in Transferable Coarse-Grained Modeling of Proteins

PubMed Central

Kar, Parimal; Feig, Michael

2017-01-01

Computer simulations are indispensable tools for studying the structure and dynamics of biological macromolecules. Biochemical processes occur on different scales of length and time. Atomistic simulations cannot cover the relevant spatiotemporal scales at which the cellular processes occur. To address this challenge, coarse-grained (CG) modeling of the biological systems are employed. Over the last few years, many CG models for proteins continue to be developed. However, many of them are not transferable with respect to different systems and different environments. In this review, we discuss those CG protein models that are transferable and that retain chemical specificity. We restrict ourselves to CG models of soluble proteins only. We also briefly review recent progress made in the multi-scale hybrid all-atom/coarse-grained simulations of proteins. PMID:25443957

Robust biological nitrogen fixation in a model grass-bacterial association.

PubMed

Pankievicz, Vânia C S; do Amaral, Fernanda P; Santos, Karina F D N; Agtuca, Beverly; Xu, Youwen; Schueller, Michael J; Arisi, Ana Carolina M; Steffens, Maria B R; de Souza, Emanuel M; Pedrosa, Fábio O; Stacey, Gary; Ferrieri, Richard A

2015-03-01

Nitrogen-fixing rhizobacteria can promote plant growth; however, it is controversial whether biological nitrogen fixation (BNF) from associative interaction contributes to growth promotion. The roots of Setaria viridis, a model C4 grass, were effectively colonized by bacterial inoculants resulting in a significant enhancement of growth. Nitrogen-13 tracer studies provided direct evidence for tracer uptake by the host plant and incorporation into protein. Indeed, plants showed robust growth under nitrogen-limiting conditions when inoculated with an ammonium-excreting strain of Azospirillum brasilense. (11)C-labeling experiments showed that patterns in central carbon metabolism and resource allocation exhibited by nitrogen-starved plants were largely reversed by bacterial inoculation, such that they resembled plants grown under nitrogen-sufficient conditions. Adoption of S. viridis as a model should promote research into the mechanisms of associative nitrogen fixation with the ultimate goal of greater adoption of BNF for sustainable crop production. © 2015 The Authors The Plant Journal © 2015 John Wiley & Sons Ltd.

Optimization of Analytical Potentials for Coarse-Grained Biopolymer Models.

PubMed

Mereghetti, Paolo; Maccari, Giuseppe; Spampinato, Giulia Lia Beatrice; Tozzini, Valentina

2016-08-25

The increasing trend in the recent literature on coarse grained (CG) models testifies their impact in the study of complex systems. However, the CG model landscape is variegated: even considering a given resolution level, the force fields are very heterogeneous and optimized with very different parametrization procedures. Along the road for standardization of CG models for biopolymers, here we describe a strategy to aid building and optimization of statistics based analytical force fields and its implementation in the software package AsParaGS (Assisted Parameterization platform for coarse Grained modelS). Our method is based on the use and optimization of analytical potentials, optimized by targeting internal variables statistical distributions by means of the combination of different algorithms (i.e., relative entropy driven stochastic exploration of the parameter space and iterative Boltzmann inversion). This allows designing a custom model that endows the force field terms with a physically sound meaning. Furthermore, the level of transferability and accuracy can be tuned through the choice of statistical data set composition. The method-illustrated by means of applications to helical polypeptides-also involves the analysis of two and three variable distributions, and allows handling issues related to the FF term correlations. AsParaGS is interfaced with general-purpose molecular dynamics codes and currently implements the "minimalist" subclass of CG models (i.e., one bead per amino acid, Cα based). Extensions to nucleic acids and different levels of coarse graining are in the course.

Dietary modeling shows that substitution of whole-grain for refined-grain ingredients of foods commonly consumed by US children and teens can increase intake of whole grains.

PubMed

Keast, Debra R; Rosen, Renee A; Arndt, Elizabeth A; Marquart, Len F

2011-09-01

Currently available whole-grain foods are not frequently consumed, and few children achieve the whole-grain intake recommendation. To investigate the influence on whole-grain consumption of substituting whole-grain for refined-grain ingredients of foods commonly consumed by children. Secondary cross-sectional analysis of publicly available food consumption data collected by the US Department of Agriculture. A nationally representative sample of US children aged 9 to 18 years (n=2,349) providing 24-hour dietary recall data in the 2003-2004 National Health and Nutrition Examination Survey. Whole-grain intake was modeled by replacing varying proportions of refined flour contained in foods such as pizza crust, pasta, breads, and other baked goods with whole-wheat flour, and by replacing a proportion of white rice with brown rice. Replacement levels were based on the acceptability of whole-grain foods tested among children in elementary schools, and ranged from 15% to 50%; the majority were ≤25%. Sample-weighted mean premodeled and postmodeled whole-grain intake, standard errors, and statistical significance of differences between demographic subgroups were determined using SUDAAN (version 9.0.3, 2007, Research Triangle Institute, Research Triangle Park, NC). Whole-grain intake increased 1.7 oz eq per day (from 0.5 to 2.2 oz eq/day). Premodeled and postmodeled whole-grain intakes were 6% and 28%, respectively, of total grain intake (7.7 oz eq/day). Major sources of postmodeled whole-grain intakes were breads/rolls (28.0%); pizza (14.2%); breakfast cereals (11.0%); rice/pasta (10.6%); quick breads such as tortillas, muffins, and waffles (10.8%); other baked goods (9.9%); and grain-based savory snacks other than popcorn (7.3%). Premodeled whole-grain intake differed by poverty level, but postmodeled whole-grain intake did not. The substitution of whole grain for a specific proportion of refined grain ingredients of commonly consumed foods increased whole-grain intake

Measurement and Modeling of Ultrasonic Pitch/catch Grain Noise

NASA Astrophysics Data System (ADS)

Margetan, F. J.; Gray, T. A.; Thompson, R. B.

2008-02-01

Ultrasonic grain noise arises from the scattering of sound waves by microstructural boundaries, and can limit the detection of weakly-reflecting internal defects in metals. In some cases of practical interest, such as focused-transducer inspections of aircraft engine components, so-called "single scattering" or "independent scatterer" models have proven to be reasonably accurate in predicting grain noise characteristics. In pulse/echo inspections it is difficult to experimentally assess the relative contributions of single scattering and multiple scattering, because both can generally contribute to the backscattered noise seen at any given observation time. For pitch/catch inspections, however, it is relatively easy to construct inspection geometries for which single-scattered noise should be insignificant, and hence any observed noise is presumably due to multiple scattering. This concept is demonstrated using pitch/catch shear-wave measurements performed on a well-characterized stainless-steel specimen. The inspection geometry allows us to control the overlap volume of the intersecting radiation fields of the two transducers. As we proceed from maximally overlapping fields to zero overlap, the single-scattering contribution to the observed grain noise is expected to decrease. Measurements are compared to the predictions of a single-scatterer model, and the relative contributions of single and multiple scattering to the observed grain noise are estimated.

Insights into DNA-mediated interparticle interactions from a coarse-grained model

NASA Astrophysics Data System (ADS)

Ding, Yajun; Mittal, Jeetain

2014-11-01

DNA-functionalized particles have great potential for the design of complex self-assembled materials. The major hurdle in realizing crystal structures from DNA-functionalized particles is expected to be kinetic barriers that trap the system in metastable amorphous states. Therefore, it is vital to explore the molecular details of particle assembly processes in order to understand the underlying mechanisms. Molecular simulations based on coarse-grained models can provide a convenient route to explore these details. Most of the currently available coarse-grained models of DNA-functionalized particles ignore key chemical and structural details of DNA behavior. These models therefore are limited in scope for studying experimental phenomena. In this paper, we present a new coarse-grained model of DNA-functionalized particles which incorporates some of the desired features of DNA behavior. The coarse-grained DNA model used here provides explicit DNA representation (at the nucleotide level) and complementary interactions between Watson-Crick base pairs, which lead to the formation of single-stranded hairpin and double-stranded DNA. Aggregation between multiple complementary strands is also prevented in our model. We study interactions between two DNA-functionalized particles as a function of DNA grafting density, lengths of the hybridizing and non-hybridizing parts of DNA, and temperature. The calculated free energies as a function of pair distance between particles qualitatively resemble experimental measurements of DNA-mediated pair interactions.

Modeling of grain size strengthening in tantalum at high pressures and strain rates

DOE PAGES

Rudd, Robert E.; Park, H. -S.; Cavallo, R. M.; ...

2017-01-01

Laser-driven ramp wave compression experiments have been used to investigate the strength (flow stress) of tantalum and other metals at high pressures and high strain rates. Recently this kind of experiment has been used to assess the dependence of the strength on the average grain size of the material, finding no detectable variation with grain size. The insensitivity to grain size has been understood theoretically to result from the dominant effect of the high dislocation density generated at the extremely high strain rates of the experiment. Here we review the experiments and describe in detail the multiscale strength model usedmore » to simulate them. The multiscale strength model has been extended to include the effect of geometrically necessary dislocations generated at the grain boundaries during compatible plastic flow in the polycrystalline metal. Lastly, we use the extended model to make predictions of the threshold strain rates and grain sizes below which grain size strengthening would be observed in the laser-driven Rayleigh-Taylor experiments.« less

Numerical modelling of emissions of nitrogen oxides in solid fuel combustion.

PubMed

Bešenić, Tibor; Mikulčić, Hrvoje; Vujanović, Milan; Duić, Neven

2018-06-01

Among the combustion products, nitrogen oxides are one of the main contributors to a negative impact on the environment, participating in harmful processes such as tropospheric ozone and acid rains production. The main source of emissions of nitrogen oxides is the human combustion of fossil fuels. Their formation models are investigated and implemented with the goal of obtaining a tool for studying the nitrogen-containing pollutant production. In this work, numerical simulation of solid fuel combustion was carried out on a three-dimensional model of a drop tube furnace by using the commercial software FIRE. It was used for simulating turbulent fluid flow and temperature field, concentrations of the reactants and products, as well as the fluid-particles interaction by numerically solving the integro-differential equations describing these processes. Chemical reactions mechanisms for the formation of nitrogen oxides were implemented by the user functions. To achieve reasonable calculation times for running the simulations, as well as efficient coupling with the turbulent mixing process, the nitrogen scheme is limited to sufficiently few homogeneous reactions and species. Turbulent fluctuations that affect the reaction rates of nitrogen oxides' concentration are modelled by probability density function approach. Results of the implemented model for nitrogen oxides' formation from coal and biomass are compared to the experimental data. Temperature, burnout and nitrogen oxides' concentration profiles are compared, showing satisfactory agreement. The new model allows the simulation of pollutant formation in the real-world applications. Copyright © 2018 Elsevier Ltd. All rights reserved.

Soil Carbon and Nitrogen Cycle Modeling

NASA Astrophysics Data System (ADS)

Woo, D.; Chaoka, S.; Kumar, P.; Quijano, J. C.

2012-12-01

Second generation bioenergy crops, such as miscanthus (Miscantus × giganteus) and switchgrass (Panicum virgatum), are regarded as clean energy sources, and are an attractive option to mitigate the human-induced climate change. However, the global climate change and the expansion of perennial grass bioenergy crops have the power to alter the biogeochemical cycles in soil, especially, soil carbon storages, over long time scales. In order to develop a predictive understanding, this study develops a coupled hydrological-soil nutrient model to simulate soil carbon responses under different climate scenarios such as: (i) current weather condition, (ii) decreased precipitation by -15%, and (iii) increased temperature up to +3C for four different crops, namely miscanthus, switchgrass, maize, and natural prairie. We use Precision Agricultural Landscape Modeling System (PALMS), version 5.4.0, to capture biophysical and hydrological components coupled with a multilayer carbon and ¬nitrogen cycle model. We apply the model at daily time scale to the Energy Biosciences Institute study site, located in the University of Illinois Research Farms, in Urbana, Illinois. The atmospheric forcing used to run the model was generated stochastically from parameters obtained using available data recorded in Bondville Ameriflux Site. The model simulations are validated with observations of drainage and nitrate and ammonium concentrations recorded in drain tiles during 2011. The results of this study show (1) total soil carbon storage of miscanthus accumulates most noticeably due to the significant amount of aboveground plant carbon, and a relatively high carbon to nitrogen ratio and lignin content, which reduce the litter decomposition rate. Also, (2) the decreased precipitation contributes to the enhancement of total soil carbon storage and soil nitrogen concentration because of the reduced microbial biomass pool. However, (3) an opposite effect on the cycle is introduced by the increased

Grain coarsening in two-dimensional phase-field models with an orientation field

NASA Astrophysics Data System (ADS)

Korbuly, Bálint; Pusztai, Tamás; Henry, Hervé; Plapp, Mathis; Apel, Markus; Gránásy, László

2017-05-01

In the literature, contradictory results have been published regarding the form of the limiting (long-time) grain size distribution (LGSD) that characterizes the late stage grain coarsening in two-dimensional and quasi-two-dimensional polycrystalline systems. While experiments and the phase-field crystal (PFC) model (a simple dynamical density functional theory) indicate a log-normal distribution, other works including theoretical studies based on conventional phase-field simulations that rely on coarse grained fields, like the multi-phase-field (MPF) and orientation field (OF) models, yield significantly different distributions. In a recent work, we have shown that the coarse grained phase-field models (whether MPF or OF) yield very similar limiting size distributions that seem to differ from the theoretical predictions. Herein, we revisit this problem, and demonstrate in the case of OF models [R. Kobayashi, J. A. Warren, and W. C. Carter, Physica D 140, 141 (2000), 10.1016/S0167-2789(00)00023-3; H. Henry, J. Mellenthin, and M. Plapp, Phys. Rev. B 86, 054117 (2012), 10.1103/PhysRevB.86.054117] that an insufficient resolution of the small angle grain boundaries leads to a log-normal distribution close to those seen in the experiments and the molecular scale PFC simulations. Our paper indicates, furthermore, that the LGSD is critically sensitive to the details of the evaluation process, and raises the possibility that the differences among the LGSD results from different sources may originate from differences in the detection of small angle grain boundaries.

Coarse-graining of proteins based on elastic network models

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Voth, Gregory A.

2013-08-01

To simulate molecular processes on biologically relevant length- and timescales, coarse-grained (CG) models of biomolecular systems with tens to even hundreds of residues per CG site are required. One possible way to build such models is explored in this article: an elastic network model (ENM) is employed to define the CG variables. Free energy surfaces are approximated by Taylor series, with the coefficients found by force-matching. CG potentials are shown to undergo renormalization due to roughness of the energy landscape and smoothing of it under coarse-graining. In the case study of hen egg-white lysozyme, the entropy factor is shown to be of critical importance for maintaining the native structure, and a relationship between the proposed ENM-mode-based CG models and traditional CG-bead-based models is discussed. The proposed approach uncovers the renormalizable character of CG models and offers new opportunities for automated and computationally efficient studies of complex free energy surfaces.

Solar Ion Processing of Itokawa Grains: Reconciling Model Predictions with Sample Observations

NASA Technical Reports Server (NTRS)

Christoffersen, Roy; Keller, L. P.

2014-01-01

Analytical TEM observations of Itokawa grains reported to date show complex solar wind ion processing effects in the outer 30-100 nm of pyroxene and olivine grains. The effects include loss of long-range structural order, formation of isolated interval cavities or "bubbles", and other nanoscale compositional/microstructural variations. None of the effects so far described have, however, included complete ion-induced amorphization. To link the array of observed relationships to grain surface exposure times, we have adapted our previous numerical model for progressive solar ion processing effects in lunar regolith grains to the Itokawa samples. The model uses SRIM ion collision damage and implantation calculations within a framework of a constant-deposited-energy model for amorphization. Inputs include experimentally-measured amorphization fluences, a Pi steradian variable ion incidence geometry required for a rotating asteroid, and a numerical flux-versus-velocity solar wind spectrum.

A three-dimensional polyhedral unit model for grain boundary structure in fcc metals

NASA Astrophysics Data System (ADS)

Banadaki, Arash Dehghan; Patala, Srikanth

2017-03-01

One of the biggest challenges in developing truly bottom-up models for the performance of polycrystalline materials is the lack of robust quantitative structure-property relationships for interfaces. As a first step in analyzing such relationships, we present a polyhedral unit model to classify the geometrical nature of atomic packing along grain boundaries. While the atomic structure in disordered systems has been a topic of interest for many decades, geometrical analyses of grain boundaries has proven to be particularly challenging because of the wide range of structures that are possible depending on the underlying macroscopic crystallographic character. In this article, we propose an algorithm that can partition the atomic structure into a connected array of three-dimensional polyhedra, and thus, present a three-dimensional polyhedral unit model for grain boundaries. A point-pattern matching algorithm is also provided for quantifying the distortions of the observed grain boundary polyhedral units. The polyhedral unit model is robust enough to capture the structure of high-Σ, mixed character interfaces and, hence, provides a geometric tool for comparing grain boundary structures across the five-parameter crystallographic phase-space. Since the obtained polyhedral units circumscribe the voids present in the structure, such a description provides valuable information concerning segregation sites within the grain boundary. We anticipate that this technique will serve as a powerful tool in the analysis of grain boundary structure. The polyhedral unit model is also applicable to a wide array of material systems as the proposed algorithm is not limited by the underlying lattice structure.

Moving beyond Watson-Crick models of coarse grained DNA dynamics.

PubMed

Linak, Margaret C; Tourdot, Richard; Dorfman, Kevin D

2011-11-28

DNA produces a wide range of structures in addition to the canonical B-form of double-stranded DNA. Some of these structures are stabilized by Hoogsteen bonds. We developed an experimentally parameterized, coarse-grained model that incorporates such bonds. The model reproduces many of the microscopic features of double-stranded DNA and captures the experimental melting curves for a number of short DNA hairpins, even when the open state forms complicated secondary structures. We demonstrate the utility of the model by simulating the folding of a thrombin aptamer, which contains G-quartets, and strand invasion during triplex formation. Our results highlight the importance of including Hoogsteen bonding in coarse-grained models of DNA.

Temperature-Dependent Kinetic Model for Nitrogen-Limited Wine Fermentations▿

PubMed Central

Coleman, Matthew C.; Fish, Russell; Block, David E.

2007-01-01

A physical and mathematical model for wine fermentation kinetics was adapted to include the influence of temperature, perhaps the most critical factor influencing fermentation kinetics. The model was based on flask-scale white wine fermentations at different temperatures (11 to 35°C) and different initial concentrations of sugar (265 to 300 g/liter) and nitrogen (70 to 350 mg N/liter). The results show that fermentation temperature and inadequate levels of nitrogen will cause stuck or sluggish fermentations. Model parameters representing cell growth rate, sugar utilization rate, and the inactivation rate of cells in the presence of ethanol are highly temperature dependent. All other variables (yield coefficient of cell mass to utilized nitrogen, yield coefficient of ethanol to utilized sugar, Monod constant for nitrogen-limited growth, and Michaelis-Menten-type constant for sugar transport) were determined to vary insignificantly with temperature. The resulting mathematical model accurately predicts the observed wine fermentation kinetics with respect to different temperatures and different initial conditions, including data from fermentations not used for model development. This is the first wine fermentation model that accurately predicts a transition from sluggish to normal to stuck fermentations as temperature increases from 11 to 35°C. Furthermore, this comprehensive model provides insight into combined effects of time, temperature, and ethanol concentration on yeast (Saccharomyces cerevisiae) activity and physiology. PMID:17616615

Effects of film growth kinetics on grain coarsening and grain shape.

PubMed

Reis, F D A Aarão

2017-04-01

We study models of grain nucleation and coarsening during the deposition of a thin film using numerical simulations and scaling approaches. The incorporation of new particles in the film is determined by lattice growth models in three different universality classes, with no effect of the grain structure. The first model of grain coarsening is similar to that proposed by Saito and Omura [Phys. Rev. E 84, 021601 (2011)PLEEE81539-375510.1103/PhysRevE.84.021601], in which nucleation occurs only at the substrate, and the grain boundary evolution at the film surface is determined by a probabilistic competition of neighboring grains. The surface grain density has a power-law decay, with an exponent related to the dynamical exponent of the underlying growth kinetics, and the average radius of gyration scales with the film thickness with the same exponent. This model is extended by allowing nucleation of new grains during the deposition, with constant but small rates. The surface grain density crosses over from the initial power law decay to a saturation; at the crossover, the time, grain mass, and surface grain density are estimated as a function of the nucleation rate. The distributions of grain mass, height, and radius of gyration show remarkable power law decays, similar to other systems with coarsening and particle injection, with exponents also related to the dynamical exponent. The scaling of the radius of gyration with the height h relative to the base of the grain show clearly different exponents in growth dominated by surface tension and growth dominated by surface diffusion; thus it may be interesting for investigating the effects of kinetic roughening on grain morphology. In growth dominated by surface diffusion, the increase of grain size with temperature is observed.

Accounting for nitrogen fixation in simple models of lake nitrogen loading/export.

PubMed

Ruan, Xiaodan; Schellenger, Frank; Hellweger, Ferdi L

2014-05-20

Coastal eutrophication, an important global environmental problem, is primarily caused by excess nitrogen and management efforts consequently focus on lowering watershed N export (e.g., by reducing fertilizer use). Simple quantitative models are needed to evaluate alternative scenarios at the watershed scale. Existing models generally assume that, for a specific lake/reservoir, a constant fraction of N loading is exported downstream. However, N fixation by cyanobacteria may increase when the N loading is reduced, which may change the (effective) fraction of N exported. Here we present a model that incorporates this process. The model (Fixation and Export of Nitrogen from Lakes, FENL) is based on a steady-state mass balance with loading, output, loss/retention, and N fixation, where the amount fixed is a function of the N/P ratio of the loading (i.e., when N/P is less than a threshold value, N is fixed). Three approaches are used to parametrize and evaluate the model, including microcosm lab experiments, lake field observations/budgets and lake ecosystem model applications. Our results suggest that N export will not be reduced proportionally with N loading, which needs to be considered when evaluating management scenarios.

Unraveling irradiation induced grain growth with in situ transmission electron microscopy and coordinated modeling

DOE PAGES

Bufford, D. C.; Abdeljawad, F. F.; Foiles, S. M.; ...

2015-11-09

Here, nanostructuring has been proposed as a method to enhance radiation tolerance, but many metallic systems are rejected due to significant concerns regarding long term grain boundary and interface stability. This work utilized recent advancements in transmission electron microscopy (TEM) to quantitatively characterize the grain size, texture, and individual grain boundary character in a nanocrystalline gold model system before and after in situ TEM ion irradiation with 10 MeV Si. The initial experimental measurements were fed into a mesoscale phase field model, which incorporates the role of irradiation-induced thermal events on boundary properties, to directly compare the observed and simulatedmore » grain growth with varied parameters. The observed microstructure evolution deviated subtly from previously reported normal grain growth in which some boundaries remained essentially static. In broader terms, the combined experimental and modeling techniques presented herein provide future avenues to enhance quantification and prediction of the thermal, mechanical, or radiation stability of grain boundaries in nanostructured crystalline systems.« less

Continuous modeling of a grain boundary in MgO and its disclination induced grain-boundary migration mechanism

NASA Astrophysics Data System (ADS)

Cordier, P.; Sun, X.; Taupin, V.; Fressengeas, C.

2016-12-01

Grain boundaries (GBs) are thin material layers where the lattice rotates from one orientation to the next one within a few nanometers. Because they treat these layers as infinitely thin interfaces, large-scale polycrystalline representations fail to describe their structure. Conversely, atomistic representations provide a detailed description of the GBs, but their character remains discrete and not prone to coarse-graining procedures. Continuum descriptions based on kinematic and crystal defect fields defined at interatomic scale are appealing because they can provide smooth and thorough descriptions of GBs, recovering in some sense the atomistic description and potentially serving as a basis for coarse-grained polycrystalline representations. In this work, a crossover between atomistic description and continuous representation of a MgO tilt boundary in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along GBs. The strain, rotation, curvature, disclination and dislocation density fields are determined in the boundary area by using the discrete atomic positions generated by molecular dynamics simulations. Then, this continuous disclination/dislocation model is used as part of the initial conditions in elasto-plastic continuum mechanics simulations to investigate the shear-coupled boundary migration of tilt boundaries. The present study leads to better understanding of the structure and mechanical architecture of grain boundaries.

Orientation influence on grain size-effects in ultrafine-grained magnesium

DOE PAGES

Fan, Haidong; Aubry, Sylvie; Arsenlis, A.; ...

2014-11-08

The mechanical behavior of ultrafine-grained magnesium was studied by discrete dislocation dynamics (DDD) simulations. Our results show basal slip yields a strong size effect, while prismatic and pyramidal slips produce a weak one. We developed a new size-strength model that considers dislocation transmission across grain boundaries. Good agreement between this model, current DDD simulations and previous experiments is observed. These results reveal that the grain size effect depends on 3 factors: Peierls stress, dislocation source strength and grain boundary strength.

A coarse-grained model of microtubule self-assembly

NASA Astrophysics Data System (ADS)

Regmi, Chola; Cheng, Shengfeng

Microtubules play critical roles in cell structures and functions. They also serve as a model system to stimulate the next-generation smart, dynamic materials. A deep understanding of their self-assembly process and biomechanical properties will not only help elucidate how microtubules perform biological functions, but also lead to exciting insight on how microtubule dynamics can be altered or even controlled for specific purposes such as suppressing the division of cancer cells. Combining all-atom molecular dynamics (MD) simulations and the essential dynamics coarse-graining method, we construct a coarse-grained (CG) model of the tubulin protein, which is the building block of microtubules. In the CG model a tubulin dimer is represented as an elastic network of CG sites, the locations of which are determined by examining the protein dynamics of the tubulin and identifying the essential dynamic domains. Atomistic MD modeling is employed to directly compute the tubulin bond energies in the surface lattice of a microtubule, which are used to parameterize the interactions between CG building blocks. The CG model is then used to study the self-assembly pathways, kinetics, dynamics, and nanomechanics of microtubules.

Testing the responses of four wheat crop models to heat stress at anthesis and grain filling.

PubMed

Liu, Bing; Asseng, Senthold; Liu, Leilei; Tang, Liang; Cao, Weixing; Zhu, Yan

2016-05-01

Higher temperatures caused by future climate change will bring more frequent heat stress events and pose an increasing risk to global wheat production. Crop models have been widely used to simulate future crop productivity but are rarely tested with observed heat stress experimental datasets. Four wheat models (DSSAT-CERES-Wheat, DSSAT-Nwheat, APSIM-Wheat, and WheatGrow) were evaluated with 4 years of environment-controlled phytotron experimental datasets with two wheat cultivars under heat stress at anthesis and grain filling stages. Heat stress at anthesis reduced observed grain numbers per unit area and individual grain size, while heat stress during grain filling mainly decreased the size of the individual grains. The observed impact of heat stress on grain filling duration, total aboveground biomass, grain yield, and grain protein concentration (GPC) varied depending on cultivar and accumulated heat stress. For every unit increase of heat degree days (HDD, degree days over 30 °C), grain filling duration was reduced by 0.30-0.60%, total aboveground biomass was reduced by 0.37-0.43%, and grain yield was reduced by 1.0-1.6%, but GPC was increased by 0.50% for cv Yangmai16 and 0.80% for cv Xumai30. The tested crop simulation models could reproduce some of the observed reductions in grain filling duration, final total aboveground biomass, and grain yield, as well as the observed increase in GPC due to heat stress. Most of the crop models tended to reproduce heat stress impacts better during grain filling than at anthesis. Some of the tested models require improvements in the response to heat stress during grain filling, but all models need improvements in simulating heat stress effects on grain set during anthesis. The observed significant genetic variability in the response of wheat to heat stress needs to be considered through cultivar parameters in future simulation studies. © 2016 John Wiley & Sons Ltd.

Arbuscular Mycorrhizal Fungi Negatively Affect Nitrogen Acquisition and Grain Yield of Maize in a N Deficient Soil.

PubMed

Wang, Xin-Xin; Wang, Xiaojing; Sun, Yu; Cheng, Yang; Liu, Shitong; Chen, Xinping; Feng, Gu; Kuyper, Thomas W

2018-01-01

Arbuscular mycorrhizal fungi (AMF) play a crucial role in enhancing the acquisition of immobile nutrients, particularly phosphorus. However, because nitrogen (N) is more mobile in the soil solution and easier to access by plants roots, the role of AMF in enhancing N acquisition is regarded as less important for host plants. Because AMF have a substantial N demand, competition for N between AMF and plants particularly under low N condition is possible. Thus, it is necessary to know whether or not AMF affect N uptake of plants and thereby affect plant growth under field conditions. We conducted a 2-year field trial and pot experiments in a greenhouse by using benomyl to suppress colonization of maize roots by indigenous AMF at both low and high N application rates. Benomyl reduced mycorrhizal colonization of maize plants in all experiments. Benomyl-treated maize had a higher shoot N concentration and content and produced more grain under field conditions. Greenhouse pot experiments showed that benomyl also enhanced maize growth and N concentration and N content when the soil was not sterilized, but had no effect on maize biomass and N content when the soil was sterilized but a microbial wash added, providing evidence that increased plant performance is at least partly caused by direct effects of benomyl on AMF. We conclude that AMF can reduce N acquisition and thereby reduce grain yield of maize in N-limiting soils.

Modeling Nitrogen Decrease in Water Lettuce Ponds from Waste Stabilization Ponds

NASA Astrophysics Data System (ADS)

Putri, Gitta Agnes; Sunarsih

2018-02-01

This paper presents about the dynamic modeling of the Water Lettuce ponds as a form of improvement from the Water Hyacinth ponds. The purpose of this paper is to predict nitrogen decrease and nitrogen transformation in Water Lettuce ponds integrated with Waste Stabilization Ponds. The model consists of 4 mass balances, namely Dissolved Organic Nitrogen (DON), Particulate Organic Nitrogen (PON), ammonium (NH4+), Nitrate and Nitrite (NOx). The process of nitrogen transformation which considered in a Water Lettuce ponds, namely hydrolysis, mineralization, nitrification, denitrification, plant and bacterial uptake processes. Numerical simulations are performed by giving the values of parameters and the initial values of nitrogen compounds based on a review of previous studies. Numerical results show that the rate of change in the concentration of nitrogen compounds in the integration ponds of waste stabilization and water lettuce decreases and reaches stable at different times.

The proportion of nitrate in leaf nitrogen, but not changes in root growth, are associated with decreased grain protein in wheat under elevated [CO2].

PubMed

Bahrami, Helale; De Kok, Luit J; Armstrong, Roger; Fitzgerald, Glenn J; Bourgault, Maryse; Henty, Samuel; Tausz, Michael; Tausz-Posch, Sabine

2017-09-01

The atmospheric CO 2 concentration ([CO 2 ]) is increasing and predicted to reach ∼550ppm by 2050. Increasing [CO 2 ] typically stimulates crop growth and yield, but decreases concentrations of nutrients, such as nitrogen ([N]), and therefore protein, in plant tissues and grains. Such changes in grain composition are expected to have negative implications for the nutritional and economic value of grains. This study addresses two mechanisms potentially accountable for the phenomenon of elevated [CO 2 ]-induced decreases in [N]: N uptake per unit length of roots as well as inhibition of the assimilation of nitrate (NO 3 - ) into protein are investigated and related to grain protein. We analysed two wheat cultivars from a similar genetic background but contrasting in agronomic features (Triticum aestivum L. cv. Scout and Yitpi). Plants were field-grown within the Australian Grains Free Air CO 2 Enrichment (AGFACE) facility under two atmospheric [CO 2 ] (ambient, ∼400ppm, and elevated, ∼550ppm) and two water treatments (rain-fed and well-watered). Aboveground dry weight (ADW) and root length (RL, captured by a mini-rhizotron root growth monitoring system), as well as [N] and NO 3 - concentrations ([NO 3 - ]) were monitored throughout the growing season and related to grain protein at harvest. RL generally increased under e[CO 2 ] and varied between water supply and cultivars. The ratio of total aboveground N (TN) taken up per RL was affected by CO 2 treatment only later in the season and there was no significant correlation between TN/RL and grain protein concentration across cultivars and [CO 2 ] treatments. In contrast, a greater percentage of N remained as unassimilated [NO 3 - ] in the tissue of e[CO 2 ] grown crops (expressed as the ratio of NO 3 - to total N) and this was significantly correlated with decreased grain protein. These findings suggest that e[CO 2 ] directly affects the nitrate assimilation capacity of wheat with direct negative implications

A First Look at Graphite Grains from Orgueil: Morphology, Carbon, Nitrogen and Neon Isotopic Compositions of Individual, Chemically Separated Grains

NASA Technical Reports Server (NTRS)

Pravdivtseva, O.; Zinner, E.; Meshik, A. P.; Hohenberg, C. M.; Walker, R. W.

2004-01-01

Presolar graphite in Murchison has been extensively studied. It is characterized by a unique Ne isotopic composition, known as the Ne-E(L) component. According to studies by Huss and Lewis, the concentration of Ne-E(L) in Orgueil is about one order of magnitude higher than in Murchison, when normalized to the matrix. This could be due to a higher presolar graphite abundance in Orgueil, or due to a higher Ne-E concentrations per grain. The Ne isotopic compositions in individual presolar graphite grains from Murchison have been measured before. It was shown, that a third of the grains have detectable excesses in 22Ne, characteristic of the Ne-E(L) component. One grain in a hundred had a Ne-22 concentration two orders of magnitude higher than blank.

Assessment of global nitrogen pollution in rivers using an integrated biogeochemical modeling framework.

PubMed

He, Bin; Kanae, Shinjiro; Oki, Taikan; Hirabayashi, Yukiko; Yamashiki, Yosuke; Takara, Kaoru

2011-04-01

This study has analyzed the global nitrogen loading of rivers resulting from atmospheric deposition, direct discharge, and nitrogenous compounds generated by residential, industrial, and agricultural sources. Fertilizer use, population distribution, land cover, and social census data were used in this study. A terrestrial nitrogen cycle model with a 24-h time step and 0.5° spatial resolution was developed to estimate nitrogen leaching from soil layers in farmlands, grasslands, and natural lands. The N-cycle in this model includes the major processes of nitrogen fixation, nitrification, denitrification, immobilization, mineralization, leaching, and nitrogen absorption by vegetation. The previously developed Total Runoff Integrating Pathways network was used to analyze nitrogen transport from natural and anthropogenic sources through river channels, as well as the collecting and routing of nitrogen to river mouths by runoff. Model performance was evaluated through nutrient data measured at 61 locations in several major world river basins. The dissolved inorganic nitrogen concentrations calculated by the model agreed well with the observed data and demonstrate the reliability of the proposed model. The results indicate that nitrogen loading in most global rivers is proportional to the size of the river basin. Reduced nitrate leaching was predicted for basins with low population density, such as those at high latitudes or in arid regions. Nitrate concentration becomes especially high in tropical humid river basins, densely populated basins, and basins with extensive agricultural activity. On a global scale, agriculture has a significant impact on the distribution of nitrogenous compound pollution. The map of nitrate distribution indicates that serious nitrogen pollution (nitrate concentration: 10-50 mg N/L) has occurred in areas with significant agricultural activities and small precipitation surpluses. Analysis of the model uncertainty also suggests that the nitrate

Characterization of nitrogen effects in high energy density weldments of Nitronic 40 stainless steel

NASA Astrophysics Data System (ADS)

Pfeif, Erik Andrew

cooling rates increased. Vermicular ferrite, lacy ferrite and intercellular ferrite were identified as predicted in prior research done on high nitrogen austenitic stainless steels. The resulting laser weld metal microstructures were analyzed with EBSD for grain size and ferrite content measurements, while grain boundary character was determined for a Hansen model used for multi-scale mechanical property measurements. It was found that the low angle grain boundaries were the predominant microstructural feature responsible for strengthening within the weld metal and that this contribution must be accounted for when predicting yield strength of the weld metal.

Effects of Reduced Terrestrial LiDAR Point Density on High-Resolution Grain Crop Surface Models in Precision Agriculture

PubMed Central

Hämmerle, Martin; Höfle, Bernhard

2014-01-01

3D geodata play an increasingly important role in precision agriculture, e.g., for modeling in-field variations of grain crop features such as height or biomass. A common data capturing method is LiDAR, which often requires expensive equipment and produces large datasets. This study contributes to the improvement of 3D geodata capturing efficiency by assessing the effect of reduced scanning resolution on crop surface models (CSMs). The analysis is based on high-end LiDAR point clouds of grain crop fields of different varieties (rye and wheat) and nitrogen fertilization stages (100%, 50%, 10%). Lower scanning resolutions are simulated by keeping every n-th laser beam with increasing step widths n. For each iteration step, high-resolution CSMs (0.01 m2 cells) are derived and assessed regarding their coverage relative to a seamless CSM derived from the original point cloud, standard deviation of elevation and mean elevation. Reducing the resolution to, e.g., 25% still leads to a coverage of >90% and a mean CSM elevation of >96% of measured crop height. CSM types (maximum elevation or 90th-percentile elevation) react differently to reduced scanning resolutions in different crops (variety, density). The results can help to assess the trade-off between CSM quality and minimum requirements regarding equipment and capturing set-up. PMID:25521383

A Cellular Automaton / Finite Element model for predicting grain texture development in galvanized coatings

NASA Astrophysics Data System (ADS)

Guillemot, G.; Avettand-Fènoël, M.-N.; Iosta, A.; Foct, J.

2011-01-01

Hot-dipping galvanizing process is a widely used and efficient way to protect steel from corrosion. We propose to master the microstructure of zinc grains by investigating the relevant process parameters. In order to improve the texture of this coating, we model grain nucleation and growth processes and simulate the zinc solid phase development. A coupling scheme model has been applied with this aim. This model improves a previous two-dimensional model of the solidification process. It couples a cellular automaton (CA) approach and a finite element (FE) method. CA grid and FE mesh are superimposed on the same domain. The grain development is simulated at the micro-scale based on the CA grid. A nucleation law is defined using a Gaussian probability and a random set of nucleating cells. A crystallographic orientation is defined for each one with a choice of Euler's angle (Ψ,θ,φ). A small growing shape is then associated to each cell in the mushy domain and a dendrite tip kinetics is defined using the model of Kurz [2]. The six directions of basal plane and the two perpendicular directions develop in each mushy cell. During each time step, cell temperature and solid fraction are then determined at micro-scale using the enthalpy conservation relation and variations are reassigned at macro-scale. This coupling scheme model enables to simulate the three-dimensional growing kinetics of the zinc grain in a two-dimensional approach. Grain structure evolutions for various cooling times have been simulated. Final grain structure has been compared to EBSD measurements. We show that the preferentially growth of dendrite arms in the basal plane of zinc grains is correctly predicted. The described coupling scheme model could be applied for simulated other product or manufacturing processes. It constitutes an approach gathering both micro and macro scale models.

Modelling the nitrogen loadings from large yellow croaker (Larimichthys crocea) cage aquaculture.

PubMed

Cai, Huiwen; Ross, Lindsay G; Telfer, Trevor C; Wu, Changwen; Zhu, Aiyi; Zhao, Sheng; Xu, Meiying

2016-04-01

Large yellow croaker (LYC) cage farming is a rapidly developing industry in the coastal areas of the East China Sea. However, little is known about the environmental nutrient loadings resulting from the current aquaculture practices for this species. In this study, a nitrogenous waste model was developed for LYC based on thermal growth and bioenergetic theories. The growth model produced a good fit with the measured data of the growth trajectory of the fish. The total, dissolved and particulate nitrogen outputs were estimated to be 133, 51 and 82 kg N tonne(-1) of fish production, respectively, with daily dissolved and particulate nitrogen outputs varying from 69 to 104 and 106 to 181 mg N fish(-1), respectively, during the 2012 operational cycle. Greater than 80 % of the nitrogen input from feed was predicted to be lost to the environment, resulting in low nitrogen retention (<20 %) in the fish tissues. Ammonia contributed the greatest proportion (>85 %) of the dissolved nitrogen generated from cage farming. This nitrogen loading assessment model is the first to address nitrogenous output from LYC farming and could be a valuable tool to examine the effects of management and feeding practices on waste from cage farming. The application of this model could help improve the scientific understanding of offshore fish farming systems. Furthermore, the model predicts that a 63 % reduction in nitrogenous waste production could be achieved by switching from the use of trash fish for feed to the use of pelleted feed.

Variable-rate nitrogen application algorithm based on canopy reflected spectrum and its influence on wheat

NASA Astrophysics Data System (ADS)

Liang, Hongxia; Zhao, Chunjiang; Huang, Wenjiang; Liu, Liangyun; Wang, Jihua; Ma, Youhua

2005-01-01

This study was to develop the time-specific and time-critical method to overcome the limitations of traditional field sampling methods for variable rate fertilization. Farmers, agricultural managers and grain processing enterprises are interested in measuring and assessing soil and crop status in order to apply adequate fertilizer quantities to crop growth. This paper focused on studying the relationship between vegetation index (OSAVI) and nitrogen content to determine the amount of nitrogen fertilizer recommended for variable rate management in precision agriculture. The traditional even rate fertilizer management was chosen as the CK. The grain yield, ear numbers, 1000-grain weight and grain protein content were measured among the CK, uniform treatments and variable rate fertilizer treatments. It indicated that variable rate fertilization reduced the variability of wheat yield, ear numbers and dry biomass, but it didn't increased crop yield and grain protein content significantly and did not decrease the variety of 1000-grain weight, compared to traditional rate application. The nitrogen fertilizer use efficiency was improved, for this purpose, the variable rate technology based on vegetation index could be used to prevent under ground water pollution and environmental deterioration.

Risk forewarning model for rice grain Cd pollution based on Bayes theory.

PubMed

Wu, Bo; Guo, Shuhai; Zhang, Lingyan; Li, Fengmei

2018-03-15

Cadmium (Cd) pollution of rice grain caused by Cd-contaminated soils is a common problem in southwest and central south China. In this study, utilizing the advantages of the Bayes classification statistical method, we established a risk forewarning model for rice grain Cd pollution, and put forward two parameters (the prior probability factor and data variability factor). The sensitivity analysis of the model parameters illustrated that sample size and standard deviation influenced the accuracy and applicable range of the model. The accuracy of the model was improved by the self-renewal of the model through adding the posterior data into the priori data. Furthermore, this method can be used to predict the risk probability of rice grain Cd pollution under similar soil environment, tillage and rice varietal conditions. The Bayes approach thus represents a feasible method for risk forewarning of heavy metals pollution of agricultural products caused by contaminated soils. Copyright © 2017 Elsevier B.V. All rights reserved.

Improving representation of nitrogen uptake, allocation, and carbon assimilation in the Community Land Model

NASA Astrophysics Data System (ADS)

Ghimire, B.; Riley, W. J.; Koven, C.

2013-12-01

Nitrogen is the most important nutrient limiting plant carbon assimilation and growth, and is required for production of photosynthetic enzymes, growth and maintenance respiration, and maintaining cell structure. The forecasted rise in plant available nitrogen through atmospheric nitrogen deposition and the release of locked soil nitrogen by permafrost thaw in high latitude ecosystems is likely to result in an increase in plant productivity. However a mechanistic representation of plant nitrogen dynamics is lacking in earth system models. Most earth system models ignore the dynamic nature of plant nutrient uptake and allocation, and further lack tight coupling of below- and above-ground processes. In these models, the increase in nitrogen uptake does not translate to a corresponding increase in photosynthesis parameters, such as maximum Rubisco capacity and electron transfer rate. We present an improved modeling framework implemented in the Community Land Model version 4.5 (CLM4.5) for dynamic plant nutrient uptake, and allocation to different plant parts, including leaf enzymes. This modeling framework relies on imposing a more realistic flexible carbon to nitrogen stoichiometric ratio for different plant parts. The model mechanistically responds to plant nitrogen uptake and leaf allocation though changes in photosynthesis parameters. We produce global simulations, and examine the impacts of the improved nitrogen cycling. The improved model is evaluated against multiple observations including TRY database of global plant traits, nitrogen fertilization observations and 15N tracer studies. Global simulations with this new version of CLM4.5 showed better agreement with the observations than the default CLM4.5-CN model, and captured the underlying mechanisms associated with plant nitrogen cycle.

A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations.

PubMed

Riniker, Sereina; van Gunsteren, Wilfred F

2011-02-28

The development of coarse-grained (CG) models that correctly represent the important features of compounds is essential to overcome the limitations in time scale and system size currently encountered in atomistic molecular dynamics simulations. Most approaches reported in the literature model one or several molecules into a single uncharged CG bead. For water, this implicit treatment of the electrostatic interactions, however, fails to mimic important properties, e.g., the dielectric screening. Therefore, a coarse-grained model for water is proposed which treats the electrostatic interactions between clusters of water molecules explicitly. Five water molecules are embedded in a spherical CG bead consisting of two oppositely charged particles which represent a dipole. The bond connecting the two particles in a bead is unconstrained, which makes the model polarizable. Experimental and all-atom simulated data of liquid water at room temperature are used for parametrization of the model. The experimental density and the relative static dielectric permittivity were chosen as primary target properties. The model properties are compared with those obtained from experiment, from clusters of simple-point-charge water molecules of appropriate size in the liquid phase, and for other CG water models if available. The comparison shows that not all atomistic properties can be reproduced by a CG model, so properties of key importance have to be selected when coarse graining is applied. Yet, the CG model reproduces the key characteristics of liquid water while being computationally 1-2 orders of magnitude more efficient than standard fine-grained atomistic water models.

Atom probe study of grain boundary segregation in technically pure molybdenum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babinsky, K., E-mail: katharina.babinsky@stud.unileoben.ac.at; Weidow, J., E-mail: jonathan.weidow@chalmers.se; Knabl, W., E-mail: wolfram.knabl@plansee.com

2014-01-15

Molybdenum, a metal with excellent physical, chemical and high-temperature properties, is an interesting material for applications in lighting-technology, high performance electronics, high temperature furnace construction and coating technology. However, its applicability as a structural material is limited because of the poor oxidation resistance at high temperatures and a brittle-to-ductile transition around room temperature, which is influenced by the grain size and the content of interstitial impurities at the grain boundaries. Due to the progress of the powder metallurgical production during the last decades, the amount of impurities in the current quality of molybdenum has become so small that surface sensitivemore » techniques are not applicable anymore. Therefore, the atom probe, which allows the detection of small amounts of impurities as well as their location, seems to be a more suitable technique. However, a site-specific specimen preparation procedure for grain boundaries in refractory metals with a dual focused ion beam/scanning electron microscope is still required. The present investigation describes the development and successful application of such a site-specific preparation technique for grain boundaries in molybdenum, which is significantly improved by a combination with transmission electron microscopy. This complimentary technique helps to improve the visibility of grain boundaries during the last preparation steps and to evidence the presence of grain and subgrain boundaries without segregants in atom probe specimens. Furthermore, in industrially processed and recrystallized molybdenum sheets grain boundary segregation of oxygen, nitrogen and potassium is successfully detected close to segregated regions which are believed to be former sinter pores. - Highlights: • First study of grain boundary segregation in molybdenum by atom probe • Site-specific preparation technique by FIB and TEM successfully developed • Grain boundary

Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations.

PubMed

Shen, Lin; Hu, Hao

2014-06-10

We develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.

Entrainment of coarse grains using a discrete particle model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valyrakis, Manousos, E-mail: Manousos.Valyrakis@glasgow.ac.uk; Arnold, Roger B. Jr.

2014-10-06

Conventional bedload transport models and incipient motion theories relying on a time-averaged boundary shear stress are incapable of accounting for the effects of fluctuating near-bed velocity in turbulent flow and are therefore prone to significant errors. Impulse, the product of an instantaneous force magnitude and its duration, has been recently proposed as an appropriate criterion for quantifying the effects of flow turbulence in removing coarse grains from the bed surface. Here, a discrete particle model (DPM) is used to examine the effects of impulse, representing a single idealized turbulent event, on particle entrainment. The results are classified according to themore » degree of grain movement into the following categories: motion prior to entrainment, initial dislodgement, and energetic displacement. The results indicate that in all three cases the degree of particle motion depends on both the force magnitude and the duration of its application and suggest that the effects of turbulence must be adequately accounted for in order to develop a more accurate method of determining incipient motion. DPM is capable of simulating the dynamics of grain entrainment and is an appropriate tool for further study of the fundamental mechanisms of sediment transport.« less

Impact of production practices on physicochemical properties of rice grain quality.

PubMed

Bryant, Rolfe J; Anders, Merle; McClung, Anna

2012-02-01

Rice growers are interested in new technologies that can reduce input costs while maintaining high field yields and grain quality. The bed-and-furrow (BF) water management system benefits farmers through decreased water usage, labor, and fuel as compared to standard flood management. Fertilizer inputs can be reduced by producing rice in rotation with soybeans, a nitrogen-fixing crop, and with the use of slow-release fertilizers that reduce nitrogen volatilization and run-off. However, the influence of these cultural management practices on rice physicochemical properties is unknown. Our objective was to evaluate the influence of nitrogen fertilizer source, water management system, and crop rotation on rice grain quality. Grain protein concentration was lower in a continuous rice production system than in a rice-soybean rotation. Neither amylose content nor gelatinization temperature was altered by fertilizer source, crop rotation, or water management. BF water management decreased peak and breakdown viscosities relative to a flooded system. Peak and final paste viscosities were decreased by all fertilizer sources, whereas, crop rotation had no influence on the Rapid Visco Analyser profile. Sustainable production systems that decrease water use and utilize crop rotations and slow-release fertilizers have no major impact on rice physicochemical properties. Published 2011 by John Wiley & Sons, Ltd.

Burkholderia ambifaria and B. caribensis Promote Growth and Increase Yield in Grain Amaranth (Amaranthus cruentus and A. hypochondriacus) by Improving Plant Nitrogen Uptake

PubMed Central

Parra-Cota, Fannie I.; Peña-Cabriales, Juan J.; de los Santos-Villalobos, Sergio; Martínez-Gallardo, Norma A.; Délano-Frier, John P.

2014-01-01

Grain amaranth is an emerging crop that produces seeds having high quality protein with balanced amino-acid content. However, production is restricted by agronomic limitations that result in yields that are lower than those normally produced by cereals. In this work, the use of five different rhizobacteria were explored as a strategy to promote growth and yields in Amaranthus hypochondriacus cv. Nutrisol and A. cruentus cv. Candil, two commercially important grain amaranth cultivars. The plants were grown in a rich substrate, high in organic matter, nitrogen (N), and phosphorus (P) and under greenhouse conditions. Burkholderia ambifaria Mex-5 and B. caribensis XV proved to be the most efficient strains and significantly promoted growth in both grain amaranth species tested. Increased grain yield and harvest index occurred in combination with chemical fertilization when tested in A. cruentus. Growth-promotion and improved yields correlated with increased N content in all tissues examined. Positive effects on growth also occurred in A. cruentus plants grown in a poor soil, even after N and P fertilization. No correlation between non-structural carbohydrate levels in roots of inoculated plants and growth promotion was observed. Conversely, gene expression assays performed at 3-, 5- and 7-weeks after seed inoculation in plants inoculated with B. caribensis XV identified a tissue-specific induction of several genes involved in photosynthesis, sugar- and N- metabolism and transport. It is concluded that strains of Burkholderia effectively promote growth and increase seed yields in grain amaranth. Growth promotion was particularly noticeable in plants grown in an infertile soil but also occurred in a well fertilized rich substrate. The positive effects observed may be attributed to a bio-fertilization effect that led to increased N levels in roots and shoots. The latter effect correlated with the differential induction of several genes involved in carbon and N metabolism

Grain-Size Based Additivity Models for Scaling Multi-rate Uranyl Surface Complexation in Subsurface Sediments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Xiaoying; Liu, Chongxuan; Hu, Bill X.

This study statistically analyzed a grain-size based additivity model that has been proposed to scale reaction rates and parameters from laboratory to field. The additivity model assumed that reaction properties in a sediment including surface area, reactive site concentration, reaction rate, and extent can be predicted from field-scale grain size distribution by linearly adding reaction properties for individual grain size fractions. This study focused on the statistical analysis of the additivity model with respect to reaction rate constants using multi-rate uranyl (U(VI)) surface complexation reactions in a contaminated sediment as an example. Experimental data of rate-limited U(VI) desorption in amore » stirred flow-cell reactor were used to estimate the statistical properties of multi-rate parameters for individual grain size fractions. The statistical properties of the rate constants for the individual grain size fractions were then used to analyze the statistical properties of the additivity model to predict rate-limited U(VI) desorption in the composite sediment, and to evaluate the relative importance of individual grain size fractions to the overall U(VI) desorption. The result indicated that the additivity model provided a good prediction of the U(VI) desorption in the composite sediment. However, the rate constants were not directly scalable using the additivity model, and U(VI) desorption in individual grain size fractions have to be simulated in order to apply the additivity model. An approximate additivity model for directly scaling rate constants was subsequently proposed and evaluated. The result found that the approximate model provided a good prediction of the experimental results within statistical uncertainty. This study also found that a gravel size fraction (2-8mm), which is often ignored in modeling U(VI) sorption and desorption, is statistically significant to the U(VI) desorption in the sediment.« less

A Coarse-Grained Protein Model in a Water-like Solvent

NASA Astrophysics Data System (ADS)

Sharma, Sumit; Kumar, Sanat K.; Buldyrev, Sergey V.; Debenedetti, Pablo G.; Rossky, Peter J.; Stanley, H. Eugene

2013-05-01

Simulations employing an explicit atom description of proteins in solvent can be computationally expensive. On the other hand, coarse-grained protein models in implicit solvent miss essential features of the hydrophobic effect, especially its temperature dependence, and have limited ability to capture the kinetics of protein folding. We propose a free space two-letter protein (``H-P'') model in a simple, but qualitatively accurate description for water, the Jagla model, which coarse-grains water into an isotropically interacting sphere. Using Monte Carlo simulations, we design protein-like sequences that can undergo a collapse, exposing the ``Jagla-philic'' monomers to the solvent, while maintaining a ``hydrophobic'' core. This protein-like model manifests heat and cold denaturation in a manner that is reminiscent of proteins. While this protein-like model lacks the details that would introduce secondary structure formation, we believe that these ideas represent a first step in developing a useful, but computationally expedient, means of modeling proteins.

Assessment of watershed scale nitrogen cycling and dynamics by hydrochemical modeling

NASA Astrophysics Data System (ADS)

Onishi, T.; Hiramatsu, K.; Somura, H.

2017-12-01

Nitrogen cycling in terrestrial areas is affecting water quality and ecosystem of aquatic area such as lakes and oceans through rivers. Owing to the intensive researches on nitrogen cycling in each different type of ecosystem, we acquired rich knowledge on nitrogen cycling of each ecosystem. On the other hand, since watershed are composed of many different kinds of ecosystems, nitrogen cycling in a watershed as a complex of these ecosystems is not well quantified. Thus, comprehensive understanding of nitrogen cycling of watersheds by modelling efforts are required. In this study, we attempted to construct hydrochemical model of the Ise Bay watershed to reproduce discharge, TN, and NO3 concentration. The model is based on SWAT (Soil and Water Assessment Tools) model. As anthropogenic impacts related to both hydrological cycling and nitrogen cycling, agricultural water intake/drainage, and domestic water intake/drainage were considered. In addition, fertilizer input to agricultural lands were also considered. Calibration period and validation period are 2004-2006, and 2007-2009, respectively. As a result of calibration using 2000 times LCS (Latin Cubic Sampling) method, discharge of rivers were reproduced fairly well with NS of 0.6-0.8. In contrast, the calibration result of TN and NO3 concentration tended to show overestimate values in spite of considering parameter uncertainties. This implies that unimplemented denitrification processes in the model. Through exploring the results, it is indicated that riparian areas, and agricultural drainages might be important spots for denitrification. Based on the result, we also attempted to evaluate the impact of climate change on nitrogen cycling. Though it is fully explored, this result will also be reported.

Effect of baking and fermentation on the stable carbon and nitrogen isotope ratios of grain-based food.

PubMed

Bostic, Joshua N; Palafox, Sherilyn J; Rottmueller, Marina E; Jahren, A Hope

2015-05-30

Isotope ratio mass spectrometry (IRMS) is used extensively to reconstruct general attributes of prehistoric and modern diets in both humans and animals. In order to apply these methods to the accurate determination of specific intakes of foods/nutrients of interest, the isotopic signature of individually consumed foods must be constrained. For example, 86% of the calories consumed in the USA are derived from processed and prepared foods, but the relationship between the stable isotope composition of raw ingredients and the resulting products has not been characterized. To examine the effect of common cooking techniques on the stable isotope composition of grain-based food items, we prepared yeast buns and sugar cookies from standardized recipes and measured bulk δ(13) C and δ(15) N values of samples collected throughout a 75 min fermentation process (buns) and before and after baking at 190°C (buns and cookies). Simple isotope mixing models were used to determine if the isotopic signatures of 13 multi-ingredient foods could be estimated from the isotopic signatures of their constituent raw ingredients. No variations in δ(13) C or δ(15) N values were detected between pre- and post-baked yeast buns (pre: -24.78‰/2.61‰, post: -24.75‰/2.74‰), beet-sugar cookies (pre: -24.48‰/3.84‰, post: -24.47‰/3.57‰), and cane-sugar cookies (pre: -19.07‰/2.97‰, post: -19.02‰/3.21‰), or throughout a 75 min fermentation process in yeast buns. Using isotopic mass balance equations, the δ(13) C/δ(15) N values of multi-ingredient foods were estimated from the isotopic composition of constituent raw ingredients to within 0.14 ± 0.13‰/0.24 ± 0.17‰ for gravimetrically measured recipes and 0.40 ± 0.38‰/0.58 ± 0.53‰ for volumetrically measured recipes. Two common food preparation techniques, baking and fermentation, do not substantially affect the carbon or nitrogen isotopic signature of grain-based foods. Mass-balance equations can be used to

A coastal three-dimensional water quality model of nitrogen in Jiaozhou Bay linking field experiments with modelling.

PubMed

Lu, Dongliang; Li, Keqiang; Liang, Shengkang; Lin, Guohong; Wang, Xiulin

2017-01-15

With anthropogenic changes, the structure and quantity of nitrogen nutrients have changed in coastal ocean, which has dramatically influenced the water quality. Water quality modeling can contribute to the necessary scientific grounding of coastal management. In this paper, some of the dynamic functions and parameters of nitrogen were calibrated based on coastal field experiments covering the dynamic nitrogen processes in Jiaozhou Bay (JZB), including phytoplankton growth, respiration, and mortality; particulate nitrogen degradation; and dissolved organic nitrogen remineralization. The results of the field experiments and box model simulations showed good agreement (RSD=20%±2% and SI=0.77±0.04). A three-dimensional water quality model of nitrogen (3DWQMN) in JZB was improved and the dynamic parameters were updated according to field experiments. The 3DWQMN was validated based on observed data from 2012 to 2013, with good agreement (RSD=27±4%, SI=0.68±0.06, and K=0.48±0.04), which testifies to the model's credibility. Copyright © 2016 Elsevier Ltd. All rights reserved.

[Index screening and comprehensive evaluation of phenotypic traits of low nitrogen tolerance using BILs population derived from Dongxiang wild rice (Oryza rufipogon Griff)].

PubMed

Hu, Biao-lin; Li, Xia; Wan, Yong; Qiu, Zai-hui; Nie, Yuan-yuan; Xie, Jian-kun

2015-08-01

To identify the low nitrogen tolerance of Dongxiang wild rice (DXWR) and its progenies, ten phenotypic traits including plant height (PH), heading day (HD), panicle length (PL), number of effective tillers per plant (NETP), number of filled grains per panicle (NFGP), number of grains per panicle (NGP), grain density (GD), spikelet fertility (SF), 1000-grain mass (TGM) and grain yield per plant (GYP) were studied under normal and low nitrogen treatments, using backcross inbred lines (BILs) of Xieqingzao B//DXWR/Xieqingzao B in BC1 F12. Comprehensive evaluation on the low nitrogen tolerance of the BILs population was conducted using principal component analysis and the subordinate function. The evaluation results indicated that the low nitrogen tolerance of the line 116, 143 and 157 was the strongest, which could be served as the intermediate materials for genetic studies on the low nitrogen tolerance of DXWR and breeding for the low nitrogen tolerance in rice. The optimal regression equation of the low nitrogen tolerance in rice was established using stepwise regression analysis. The relative values of five traits including PH, NGP, SF, TGM and GYP were screened out and could be used as comprehensive evaluation indices for the low nitrogen tolerance in the whole growth stage. Therefore, more attention should be paid to the relative values of these five traits, especially for NGP and GYP, in the genetic improvement of the low nitrogen tolerance in rice.

[Effect of grain-bean package, grain-bean package dietary fiber and single whole grain dietary fiber on dyslipidemia rats].

PubMed

Liu, Yang; Zhai, Chengkai; Sun, Guiju; Zhang, Hong; Jiang, Mingxia; Zhang, Haifeng; Guo, Junling; Lan, Xi

2014-05-01

To observe and compare the effects of grain-bean package, dietary fiber (DF) extracted from grain-bean package, and DF from grain corn on the blood lipids and fatty acid synthase (FAS) activity in high-fat, high-cholesterol feeding induced dyslipidemia rats, and observe its effects on regulation of sterol regulatory element protein-1c (SREBP-1c) mRNA expression in rat liver. Consolidation 50 SD rats of clean grade feeding adaptation for one week, randomly assigned into normal control group, hyperlipidemia model group, grain-bean package group, grain-bean package DF group and grain corn group. Feed with corresponding diets for 8 weeks, and measure the total cholesterol (TC), triglyceridaemia (TG), high density lipoprotein cholesterol (HDL-C), fasting blood glucose (FBG), FAS, SREBP-1c mRNA of all groups. Compared with control group, TC, TG, FBG levels of hyperlipidemia model group were significantly increased (P < 0.05). Compared with model group, TC, TG, FBG levels of grain-bean package group, grain-bean package DF group were significantly decreased, HDL-C levels significantly increased, and activity of FAS, regulation of SREBP-1c were significantly decreased (P < 0.05). The Grain-bean package dietary fiber can improve blood lipids levels of dyslipidemia rats, and decrease FAS activity and SREBP-1c mRNA expression.

Effects of niobium additions on the structure, depth, and austenite grain size of the case of carburized 0.07% C steels

NASA Astrophysics Data System (ADS)

Islam, M. A.; Bepari, M. M. A.

1996-10-01

Carbon (0.07%) steel samples containing about 0.04% Nb singly and in combination with nitrogen were carburized in a natural Titas gas atmosphere at a temperature of 1223 K (950 °C) and a pressure of about 0.10 MPa for 1/2 to 4 h, followed by slow cooling in the furnace. Their microstructures were studied by optical microscopy. The austenite grain size of the case and the case depths were determined on baseline samples of low-carbon steels and also on niobium and (Nb + N) microalloyed steel samples. It was found that, when compared to the baseline steel, niobium alone or in combination with nitrogen decreased the thickness of cementite network near the surface of the carburized case of the steels. However, niobium in combination with nitrogen was more effective than niobium in reducing the thickness of cementite network. Niobium with or without nitrogen inhibited the formation of Widmanstätten cementite plates at grain boundaries and within the grains near the surface in the hypereutectoid zone of the case. It was also revealed that, when compared to the baseline steel, niobium decreased the case depth of the carburized steels, but that niobium with nitrogen is more effective than niobium alone in reducing the case depth. Niobium as niobium carbide (NbC) and niobium in the presence of nitrogen as niobium carbonitride, [Nb(C,N)] particles refined the austenite grain size of the carburized case, but Nb(C,N) was more effective than NbC in inhibiting austenite grain growth.

A parallelized three-dimensional cellular automaton model for grain growth during additive manufacturing

NASA Astrophysics Data System (ADS)

Lian, Yanping; Lin, Stephen; Yan, Wentao; Liu, Wing Kam; Wagner, Gregory J.

2018-05-01

In this paper, a parallelized 3D cellular automaton computational model is developed to predict grain morphology for solidification of metal during the additive manufacturing process. Solidification phenomena are characterized by highly localized events, such as the nucleation and growth of multiple grains. As a result, parallelization requires careful treatment of load balancing between processors as well as interprocess communication in order to maintain a high parallel efficiency. We give a detailed summary of the formulation of the model, as well as a description of the communication strategies implemented to ensure parallel efficiency. Scaling tests on a representative problem with about half a billion cells demonstrate parallel efficiency of more than 80% on 8 processors and around 50% on 64; loss of efficiency is attributable to load imbalance due to near-surface grain nucleation in this test problem. The model is further demonstrated through an additive manufacturing simulation with resulting grain structures showing reasonable agreement with those observed in experiments.

A parallelized three-dimensional cellular automaton model for grain growth during additive manufacturing

NASA Astrophysics Data System (ADS)

Lian, Yanping; Lin, Stephen; Yan, Wentao; Liu, Wing Kam; Wagner, Gregory J.

2018-01-01

In this paper, a parallelized 3D cellular automaton computational model is developed to predict grain morphology for solidification of metal during the additive manufacturing process. Solidification phenomena are characterized by highly localized events, such as the nucleation and growth of multiple grains. As a result, parallelization requires careful treatment of load balancing between processors as well as interprocess communication in order to maintain a high parallel efficiency. We give a detailed summary of the formulation of the model, as well as a description of the communication strategies implemented to ensure parallel efficiency. Scaling tests on a representative problem with about half a billion cells demonstrate parallel efficiency of more than 80% on 8 processors and around 50% on 64; loss of efficiency is attributable to load imbalance due to near-surface grain nucleation in this test problem. The model is further demonstrated through an additive manufacturing simulation with resulting grain structures showing reasonable agreement with those observed in experiments.

Glutamine synthetase in durum wheat: Genotypic variation and relationship with grain protein content

USDA-ARS?s Scientific Manuscript database

Nitrogen Use Efficiency (NUE), one of the most valuable indicators for nitrogen use in crops, both in terms of yield and final grain protein content (GPC), is a very complex trait. The identification of wheat varieties with high NUE, as well as the characterization of central enzymes involved in th...

Comparison of model results transporting the odd nitrogen family with results transporting separate odd nitrogen species

NASA Technical Reports Server (NTRS)

Douglass, Anne R.; Jackman, Charles H.; Stolarski, Richard S.

1989-01-01

A fast two-dimensional residual circulation stratospheric family transport model, designed to minimize computer requirements, is developed. The model was used to calculate the ambient and perturbed atmospheres in which odd nitrogen species are transported as a family, and the results were compared with calculations in which HNO3, N2O5, ClONO2, and HO2NO2 are transported separately. It was found that ozone distributions computed by the two models for a present-day atmosphere are nearly identical. Good agreement was also found between calculated species concentrations and the ozone response, indicating the general applicability of the odd-nitrogen family approximations.

Brachypodium seed - a potential model for studying grain development of cereal crops

USDA-ARS?s Scientific Manuscript database

Seeds of small grains are important resources for human and animal food. The understanding of seed biology is essential for crop improvement by increasing grain yields and nutritional value. In the last decade, Brachypodium distachyon has been developed as a model plant for temperate cereal grasses...

Hardness as a modification index for malting red and white sorghum (kaffir) grains.

PubMed

Uvere, Peter O; Ngoddy, Patrick O; Nwankwo, Chibuzo S

2014-03-30

This study investigated changes in the resistance to fracture of malting red and white sorghum grains using a hardness tester as another method for monitoring grain modification. Grain hardness decreased progressively from 134.35 N and 137.29 N in malting red and white sorghums and levelled off after 120 h at 76.98 N and 69.14 N. In the red grain malts traditionally used for burukutu production, moisture content (r = -0.983), dhurrinase activity (r = -0.981), malting loss (r = -0.981), free amino nitrogen (r = -0.909) and cold water extract (r = -0.908) were better indicators of grain hardness than root length (r = -0.89). In the white sorghum malts, malting loss (r = -0.988), dhurrinase activity (r = -0.954) and diastatic activity (r = -0.936) were better indicators of grain modification than root length (r = -0.916). The soluble nitrogen ratio at the end of malting was lower in the red (0.049) compared with the white (0.0548). Grain hardness using a hand-held tester is a simple, fast and good index of modification of malting red and white sorghum grains. Oven-dried red and white sorghum malts could be considered to be well modified at hardness values/indices below 77 N/0.5730 and 72 N/0.5036, respectively. © 2013 Society of Chemical Industry.

Synthesis of a control model for a liquid nitrogen cooled, closed circuit, cryogenic nitrogen wind tunnel and its validation

NASA Technical Reports Server (NTRS)

Balakrishna, S.; Goglia, G. L.

1979-01-01

The details of the efforts to synthesize a control-compatible multivariable model of a liquid nitrogen cooled, gaseous nitrogen operated, closed circuit, cryogenic pressure tunnel are presented. The synthesized model was transformed into a real-time cryogenic tunnel simulator, and this model is validated by comparing the model responses to the actual tunnel responses of the 0.3 m transonic cryogenic tunnel, using the quasi-steady-state and the transient responses of the model and the tunnel. The global nature of the simple, explicit, lumped multivariable model of a closed circuit cryogenic tunnel is demonstrated.

A highly coarse-grained model to simulate entangled polymer melts.

PubMed

Zhu, You-Liang; Liu, Hong; Lu, Zhong-Yuan

2012-04-14

We introduce a highly coarse-grained model to simulate the entangled polymer melts. In this model, a polymer chain is taken as a single coarse-grained particle, and the creation and annihilation of entanglements are regarded as stochastic events in proper time intervals according to certain rules and possibilities. We build the relationship between the probability of appearance of an entanglement between any pair of neighboring chains at a given time interval and the rate of variation of entanglements which describes the concurrence of birth and death of entanglements. The probability of disappearance of entanglements is tuned to keep the total entanglement number around the target value. This useful model can reflect many characteristics of entanglements and macroscopic properties of polymer melts. As an illustration, we apply this model to simulate the polyethylene melt of C(1000)H(2002) at 450 K and further validate this model by comparing to experimental data and other simulation results.

Reducing equifinality using isotopes in a process-based stream nitrogen model highlights the flux of algal nitrogen from agricultural streams

NASA Astrophysics Data System (ADS)

Ford, William I.; Fox, James F.; Pollock, Erik

2017-08-01

The fate of bioavailable nitrogen species transported through agricultural landscapes remains highly uncertain given complexities of measuring fluxes impacting the fluvial N cycle. We present and test a new numerical model named Technology for Removable Annual Nitrogen in Streams For Ecosystem Restoration (TRANSFER), which aims to reduce model uncertainty due to erroneous parameterization, i.e., equifinality, in stream nitrogen cycle assessment and quantify the significance of transient and permanent removal pathways. TRANSFER couples nitrogen elemental and stable isotope mass-balance equations with existing hydrologic, hydraulic, sediment transport, algal biomass, and sediment organic matter mass-balance subroutines and a robust GLUE-like uncertainty analysis. We test the model in an agriculturally impacted, third-order stream reach located in the Bluegrass Region of Central Kentucky. Results of the multiobjective model evaluation for the model application highlight the ability of sediment nitrogen fingerprints including elemental concentrations and stable N isotope signatures to reduce equifinality of the stream N model. Advancements in the numerical simulations allow for illumination of the significance of algal sloughing fluxes for the first time in relation to denitrification. Broadly, model estimates suggest that denitrification is slightly greater than algal N sloughing (10.7% and 6.3% of dissolved N load on average), highlighting the potential for overestimation of denitrification by 37%. We highlight the significance of the transient N pool given the potential for the N store to be regenerated to the water column in downstream reaches, leading to harmful and nuisance algal bloom development.

[Effect of water-nitrogen coupling on photosynthesis and ultrastructure of cucumber leaves under CO2 enrichment].

PubMed

Cui, Qing Qing; Dong, Yan Hong; Li, Man; Zhang, Wen Dong; Liu, Bin Bin; Ai, Xi Zhen; Bi, Huan Gai; Li, Qing Ming

2017-04-18

Using split plot and then-split plot design, effects of water-nitrogen coupling on photosynthesis and ultrastructure of cucumber (Cucumis sativus) (Jinyou No.35) under CO 2 enrichment were investigated. The main plot had two CO 2 concentrations: ambient CO 2 concentration (400 μmol·mol -1 , A) and doubled CO 2 concentration (800±20 μmol·mol -1 , E). The split plot had two treatments: no drought stress (95% of field capacity, W) and drought stress (75% of field capacity, D). The then-split plot contained low nitrogen treatment (450 kg·hm -2 , N 1 ) and high nitrogen treatment (900 kg·hm -2 , N 2 ). The results showed that under the condition of drought and high nitrogen, increasing CO 2 enhanced the cucumber plant height, and no matter what kinds of water treatment, CO 2 enrichment increased the leaf area significantly under high nitrogen. Under the condition of normal irrigation, the photosynthetic rate, stomatal conductance and transpiration rate of high nitrogen treatment were higher than low nitrogen treatment, while it was under the drought condition. Elevated CO 2 enhanced the water use efficiency of cucumber leaf which increased with increasing nitrogen application rate. Under drought stress, cucumber adaxial surface porosity density was increased, and the CO 2 enrichment and high nitrogen significantly reduced the stomatal density. Increasing nitrogen application improved the number of chloroplast, and reduced that of starch grains. Drought stress decreased the number of chloroplast, but tended to promote the number of starch grains. Drought stress increased the chloroplast length and width, and the size of the starch grains, while high nitrogen reduced the length and width of the chloroplast and starch grains. CO 2 enrichment and high nitrogen increased grana thickness and layers (except ADN 2 ), and the slice layer of EDN 2 was significantly higher than that of ADN 2 . In conclusion, CO 2 enrichment and suitable water and nitrogen could promote the

Use of the USEPA Estuary Nitrogen Model to Estimate Concentrations of Total Nitrogen in Estuaries Using Loads Calculated by Watershed Models and Monitoring Data

EPA Science Inventory

We use USEPA’s Estuary Nitrogen Model (ENM) to calculate annual average concentrations of total nitrogen (TN) in ten estuaries or sub-estuaries along the Atlantic coast from New Hampshire to Florida. These include a variety of systems, ranging from strongly-flushed bays to weakly...

Modeling pathways of riverine nitrogen and phosphorus in the Baltic Sea

NASA Astrophysics Data System (ADS)

Radtke, H.; Neumann, T.; Voss, M.; Fennel, W.

2012-09-01

A better understanding of the fate of nutrients entering the Baltic Sea ecosystem is an important issue with implications for environmental management. There are two sources of nitrogen and phosphorus: riverine input and atmospheric deposition. In the case of nitrogen, the fixation of dinitrogen by diazotrophic bacteria represents a third source. From an analysis of stable nitrogen isotope ratios it was suggested that most of the riverine nitrogen is sequestered in the coastal rim, specifically along the southern Baltic Sea coast with its coarse sediments, whereas nitrogen from fixation dominates the central basins. However, pathways of nutrients and timescales between the input of the nutrients and their arrival in different basins are difficult to obtain from direct measurements. To elucidate this problem, we use a source attribution technique in a three-dimensional ecosystem model, ERGOM, to track nutrients originating from various rivers. An “age” variable is attributed to the marked elements to indicate their propagation speeds and residence times. In this paper, we specifically investigate the spreading of nitrogen and phosphorus from the riverine discharges of the Oder, Vistula, Neman and Daugava. We demonstrate which regions they are transported to and for how long they remain in the ecosystem. The model results show good agreement with source estimations from observed δ15N values in sediments. The model results suggest that 95% of nitrogen is lost by denitrification in sediments, after an average time of 1.4 years for riverine nitrogen. The residence time of riverine phosphorus is much longer and exceeds our simulated period of 35 years.

[Further reduction of nitrogen fertilizer application in paddy field under green manuring of Taihu Area, China].

PubMed

Zhao, Dong; Yan, Ting-mei; Qiao, Jun; Yang, Lin-zhang; Tang, Fang; Song, Yun-fei

2015-06-01

This study focused on the nitrogen loss via runoff, change of nitrogen in different forms in surface water in paddy field, and grain yield, through further reduction of nitrogen fertilizer application rate under green manuring without basal dressing. Results showed that with 150 kg · hm(-2) inorganic N fertilizer input after return of green manure to soil, no basal dressing could not only sharply reduce N concentration in surface water and decrease 17.2% of N loss, but also increase 2.8% of grain yield in comparison with basal dressing. It was a worthwhile farming method that inorganic nitrogen fertilizer was not used for basal dressing but for topdressing after return of green ma- nure to soil in Taihu Area. However, the grain yield would decrease if the rate of topdressing nitro- gen was excessively reduced or increased. After all, it was feasible to realize harmonization of grain yield and environmental benefits in Taihu Area, with 133 kg · hm(-2) inorganic N fertilizer input after return of green manure to soil as well as no application of basal dressing, which could greatly reduce N fertilizer input and N loss as well as ensure rice yield.

Revised models of interstellar nitrogen isotopic fractionation

NASA Astrophysics Data System (ADS)

Wirström, E. S.; Charnley, S. B.

2018-03-01

Nitrogen-bearing molecules in cold molecular clouds exhibit a range of isotopic fractionation ratios and these molecules may be the precursors of 15N enrichments found in comets and meteorites. Chemical model calculations indicate that atom-molecular ion and ion-molecule reactions could account for most of the fractionation patterns observed. However, recent quantum-chemical computations demonstrate that several of the key processes are unlikely to occur in dense clouds. Related model calculations of dense cloud chemistry show that the revised 15N enrichments fail to match observed values. We have investigated the effects of these reaction rate modifications on the chemical model of Wirström et al. (2012) for which there are significant physical and chemical differences with respect to other models. We have included 15N fractionation of CN in neutral-neutral reactions and also updated rate coefficients for key reactions in the nitrogen chemistry. We find that the revised fractionation rates have the effect of suppressing 15N enrichment in ammonia at all times, while the depletion is even more pronounced, reaching 14N/15N ratios of >2000. Taking the updated nitrogen chemistry into account, no significant enrichment occurs in HCN or HNC, contrary to observational evidence in dark clouds and comets, although the 14N/15N ratio can still be below 100 in CN itself. However, such low CN abundances are predicted that the updated model falls short of explaining the bulk 15N enhancements observed in primitive materials. It is clear that alternative fractionating reactions are necessary to reproduce observations, so further laboratory and theoretical studies are urgently needed.

Effects of snow grain shape on climate simulations: sensitivity tests with the Norwegian Earth System Model

NASA Astrophysics Data System (ADS)

Räisänen, Petri; Makkonen, Risto; Kirkevåg, Alf; Debernard, Jens B.

2017-12-01

Snow consists of non-spherical grains of various shapes and sizes. Still, in radiative transfer calculations, snow grains are often treated as spherical. This also applies to the computation of snow albedo in the Snow, Ice, and Aerosol Radiation (SNICAR) model and in the Los Alamos sea ice model, version 4 (CICE4), both of which are employed in the Community Earth System Model and in the Norwegian Earth System Model (NorESM). In this study, we evaluate the effect of snow grain shape on climate simulated by NorESM in a slab ocean configuration of the model. An experiment with spherical snow grains (SPH) is compared with another (NONSPH) in which the snow shortwave single-scattering properties are based on a combination of three non-spherical snow grain shapes optimized using measurements of angular scattering by blowing snow. The key difference between these treatments is that the asymmetry parameter is smaller in the non-spherical case (0.77-0.78 in the visible region) than in the spherical case ( ≈ 0.89). Therefore, for the same effective snow grain size (or equivalently, the same specific projected area), the snow broadband albedo is higher when assuming non-spherical rather than spherical snow grains, typically by 0.02-0.03. Considering the spherical case as the baseline, this results in an instantaneous negative change in net shortwave radiation with a global-mean top-of-the-model value of ca. -0.22 W m-2. Although this global-mean radiative effect is rather modest, the impacts on the climate simulated by NorESM are substantial. The global annual-mean 2 m air temperature in NONSPH is 1.17 K lower than in SPH, with substantially larger differences at high latitudes. The climatic response is amplified by strong snow and sea ice feedbacks. It is further demonstrated that the effect of snow grain shape could be largely offset by adjusting the snow grain size. When assuming non-spherical snow grains with the parameterized grain size increased by ca. 70 %, the

Langrangian model of nitrogen kinetics in the Chattahoochee river

USGS Publications Warehouse

Jobson, H.E.

1987-01-01

A Lagrangian reference frame is used to solve the convection-dispersion equation and interpret water-quality obtained from the Chattahoochee River. The model was calibrated using unsteady concentrations of organic nitrogen, ammonia, and nitrite plus nitrate obtained during June 1977 and verified using data obtained during August 1976. Reaction kinetics of the cascade type are shown to provide a reasonable description of the nitrogen-species processes in the Chattahoochee River. The conceptual model is easy to visualize in the physical sense and the output includes information that is not easily determined from an Eulerian approach, but which is very helpful in model calibration and data interpretation. For example, the model output allows one to determine which data are of most value in model calibration or verification.

Chemical models of interstellar gas-grain processes. II - The effect of grain-catalysed methane on gas phase evolution

NASA Technical Reports Server (NTRS)

Brown, Paul D.; Charnley, S. B.

1991-01-01

The effects on gas phase chemistry which result from the continuous desorption of methane molecules from grain surfaces are studied. Significant and sustained enhancements in the abundances of several complex hydrocarbon molecules are found, in good agreement with their observed values in TMC-1. The overall agreement is, however, just as good for the case of zero CH4 desorption efficiency. It is thus impossible to determine from the models whether or not the grain-surface production of methane is responsible for the observed abundances of some hydrocarbon molecules.

Bio-oil and bio-char from low temperature pyrolysis of spent grains using activated alumina.

PubMed

Sanna, Aimaro; Li, Sujing; Linforth, Rob; Smart, Katherine A; Andrésen, John M

2011-11-01

The pyrolysis of wheat and barley spent grains resulting from bio-ethanol and beer production respectively was investigated at temperatures between 460 and 540 °C using an activated alumina bed. The results showed that the bio-oil yield and quality depend principally on the applied temperature where pyrolysis at 460 °C leaves a bio-oil with lower nitrogen content in comparison with the original spent grains and low oxygen content. The viscosity profile of the spent grains indicated that activated alumina could promote liquefaction and prevent charring of the structure between 400 and 460 °C. The biochar contains about 10-12% of original carbon and 13-20% of starting nitrogen resulting very attractive as a soil amendment and for carbon sequestration. Overall, value can be added to the spent grains opening a new market in bio-fuel production without the needs of external energy. The bio-oil from spent grains could meet about 9% of the renewable obligation in the UK. Copyright © 2011 Elsevier Ltd. All rights reserved.

Viscous constitutive relations of solid-liquid composites in terms of grain boundary contiguity: 1. Grain boundary diffusion control model

NASA Astrophysics Data System (ADS)

Takei, Yasuko; Holtzman, Benjamin K.

2009-06-01

Viscous constitutive relations of partially molten rocks deforming in the regime of grain boundary (GB) diffusion creep are derived theoretically on the basis of microstructural processes at the grain scale. The viscous constitutive relation developed in this study is based on contiguity as an internal state variable, which enables us to take into account the detailed effects of grain-scale melt distribution observed in experiments. Compared to the elasticities derived previously for the same microstructural model, the viscosities are much more sensitive to the presence of melt and variations in contiguity. As explored in this series of three companion papers, this "contiguity" model predicts that a very small amount of melt (ϕ < 0.01) significantly reduces the bulk and shear viscosities. Furthermore, a large anisotropy in viscosity is produced by anisotropy in contiguity, which occurs in deforming partially molten rocks. These results have important implications for deformation and melt extraction at small melt fractions, as well as for shear-induced melt segregation. The viscous and elastic constitutive relations derived in terms of contiguity bridge microscopic grain-scale and macroscopic continuum properties. These constitutive relations are essential for investigating melt migration dynamics in a forward sense on the basis of the basic equations of two-phase dynamics and in an inverse sense on the basis of seismological observations.

Improving dynamic phytoplankton reserve-utilization models with an indirect proxy for internal nitrogen.

PubMed

Malerba, Martino E; Heimann, Kirsten; Connolly, Sean R

2016-09-07

Ecologists have often used indirect proxies to represent variables that are difficult or impossible to measure directly. In phytoplankton, the internal concentration of the most limiting nutrient in a cell determines its growth rate. However, directly measuring the concentration of nutrients within cells is inaccurate, expensive, destructive, and time-consuming, substantially impairing our ability to model growth rates in nutrient-limited phytoplankton populations. The red chlorophyll autofluorescence (hereafter "red fluorescence") signal emitted by a cell is highly correlated with nitrogen quota in nitrogen-limited phytoplankton species. The aim of this study was to evaluate the reliability of including flow cytometric red fluorescence as a proxy for internal nitrogen status to model phytoplankton growth rates. To this end, we used the classic Quota model and designed three approaches to calibrate its model parameters to data: where empirical observations on cell internal nitrogen quota were used to fit the model ("Nitrogen-Quota approach"), where quota dynamics were inferred only from changes in medium nutrient depletion and population density ("Virtual-Quota approach"), or where red fluorescence emission of a cell was used as an indirect proxy for its internal nitrogen quota ("Fluorescence-Quota approach"). Two separate analyses were carried out. In the first analysis, stochastic model simulations were parameterized from published empirical relationships and used to generate dynamics of phytoplankton communities reared under nitrogen-limited conditions. Quota models were fitted to the dynamics of each simulated species with the three different approaches and the performance of each model was compared. In the second analysis, we fit Quota models to laboratory time-series and we calculate the ability of each calibration approach to describe the observed trajectories of internal nitrogen quota in the culture. Results from both analyses concluded that the

Acoustics of marine sediment under compaction: binary grain-size model and viscoelastic extension of Biot's theory.

PubMed

Leurer, Klaus C; Brown, Colin

2008-04-01

This paper presents a model of acoustic wave propagation in unconsolidated marine sediment, including compaction, using a concept of a simplified sediment structure, modeled as a binary grain-size sphere pack. Compressional- and shear-wave velocities and attenuation follow from a combination of Biot's model, used as the general framework, and two viscoelastic extensions resulting in complex grain and frame moduli, respectively. An effective-grain model accounts for the viscoelasticity arising from local fluid flow in expandable clay minerals in clay-bearing sediments. A viscoelastic-contact model describes local fluid flow at the grain contacts. Porosity, density, and the structural Biot parameters (permeability, pore size, structure factor) as a function of pressure follow from the binary model, so that the remaining input parameters to the acoustic model consist solely of the mass fractions and the known mechanical properties of each constituent (e.g., carbonates, sand, clay, and expandable clay) of the sediment, effective pressure, or depth, and the environmental parameters (water depth, salinity, temperature). Velocity and attenuation as a function of pressure from the model are in good agreement with data on coarse- and fine-grained unconsolidated marine sediments.

Dynamics in entangled polyethylene melts using coarse-grained models

NASA Astrophysics Data System (ADS)

Peters, Brandon L.; Grest, Gary S.; Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion on multiple length scales. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using polyethylene (PE) as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion (iBi) with 2-6 methyl groups per CG bead from all fully atomistic melt simulations for short chains. While the iBi methods produces non-bonded potentials which give excellent agreement for the atomistic and CG pair correlation functions, the pressure P = 100-500MPa for the CG model. Correcting for potential so P 0 leads to non-bonded models with slightly smaller effective diameter and much deeper minimum. However, both the pressure and non-pressure corrected CG models give similar results for mean squared displacement (MSD) and the stress auto correlation function G(t) for PE melts above the melting point. The time rescaling factor between CG and atomistic models is found to be nearly the same for both CG models. Transferability of potential for different temperatures was tested by comparing the MSD and G(t) for potentials generated at different temperatures.

Structural properties of thiophenes investigated with simulations of a coarse-grained model

NASA Astrophysics Data System (ADS)

Luettmer-Strathmann, Jutta; Almutairi, Amani

Thiophenes have important applications in organic electronics, energy conversion, and storage. The interfacial layer of an organic semiconductor in contact with a metal electrode has important effects on the performance of thin-film devices. However, the structure of this layer is not easy to model. In recent work, we developed a coarse-grained model for alpha-oligothiophenes in the bulk and near gold surfaces. We describe the molecules as linear chains of bonded, discotic particles with Gay-Berne potential interactions between non-bonded ellipsoids. In this work, we investigate structural properties of thiophenes with simulations of our coarse-grained model.

A MODEL OF ESTUARY RESPONSE TO NITROGEN LOADING AND FRESHWATER RESIDENCE TIME

EPA Science Inventory

We have developed a deterministic model that relates average annual nitrogen loading rate and water residence time in an estuary to in-estuary nitrogen concentrations and loss rates (e.g. denitrification and incorporation in sediments), and to rates of nitrogen export across the ...

Measuring and modeling the temporal dynamics of nitrogen balance in an experimental-scale paddy field

NASA Astrophysics Data System (ADS)

Tseng, C.; Lin, Y.

2013-12-01

Nitrogen balance involves many mechanisms and plays an important role to maintain the function of nature. Fertilizer application in agriculture activity is usually seen as a common and significant nitrogen input to environment. Improper fertilizer application on paddy field can result in great amount of various types of nitrogen losses. Hence, it is essential to understand and quantify the nitrogen dynamics in paddy field for fertilizer management and pollution control. In this study, we develop a model which considers major transformation processes of nitrogen (e.g. volatilization, nitrification, denitrification and plant uptake). In addition, we measured different types of nitrogen in plants, soil and water at plant growth stages in an experimental-scale paddy field in Taiwan. The measurement includes total nitrogen in plants and soil, and ammonium-N (NH4+-N), nitrate-N (NO3--N) and organic nitrogen in water. The measured data were used to calibrate the model parameters and validate the model for nitrogen balance simulation. The results showed that the model can accurately estimate the temporal dynamics of nitrogen balance in paddy field during the whole growth stage. This model might be helpful and useful for future fertilizer management and pollution control in paddy field.

Modelling fungal sink competitiveness with grains for assimilates in wheat infected by a biotrophic pathogen

PubMed Central

Bancal, Marie-Odile; Hansart, Amandine; Sache, Ivan; Bancal, Pierre

2012-01-01

Background and Aims Experiments have shown that biotrophic fungi divert assimilates for their growth. However, no attempt has been made either to account for this additional sink or to predict to what extent it competes with both grain filling and plant reserve metabolism for carbon. Fungal sink competitiveness with grains was quantified by a mixed experimental–modelling approach based on winter wheat infected by Puccinia triticina. Methods One week after anthesis, plants grown under controlled conditions were inoculated with varying loads. Sporulation was recorded while plants underwent varying degrees of shading, ensuring a range of both fungal sink and host source levels. Inoculation load significantly increased both sporulating area and rate. Shading significantly affected net assimilation, reserve mobilization and sporulating area, but not grain filling or sporulation rates. An existing carbon partitioning (source–sink) model for wheat during the grain filling period was then enhanced, in which two parameters characterize every sink: carriage capacity and substrate affinity. Fungal sink competitiveness with host sources and sinks was modelled by representing spore production as another sink in diseased wheat during grain filling. Key Results Data from the experiment were fitted to the model to provide the fungal sink parameters. Fungal carriage capacity was 0·56 ± 0·01 µg dry matter °Cd−1 per lesion, much less than grain filling capacity, even in highly infected plants; however, fungal sporulation had a competitive priority for assimilates over grain filling. Simulation with virtual crops accounted for the importance of the relative contribution of photosynthesis loss, anticipated reserve depletion and spore production when light level and disease severity vary. The grain filling rate was less reduced than photosynthesis; however, over the long term, yield loss could double because the earlier reserve depletion observed here would shorten the

Grain refinement of a nickel and manganese free austenitic stainless steel produced by pressurized solution nitriding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mohammadzadeh, Roghayeh, E-mail: r_mohammadzadeh@sut.ac.ir; Akbari, Alireza, E-mail: akbari@sut.ac.ir

2014-07-01

Prolonged exposure at high temperatures during solution nitriding induces grain coarsening which deteriorates the mechanical properties of high nitrogen austenitic stainless steels. In this study, grain refinement of nickel and manganese free Fe–22.75Cr–2.42Mo–1.17N high nitrogen austenitic stainless steel plates was investigated via a two-stage heat treatment procedure. Initially, the coarse-grained austenitic stainless steel samples were subjected to an isothermal heating at 700 °C to be decomposed into the ferrite + Cr{sub 2}N eutectoid structure and then re-austenitized at 1200 °C followed by water quenching. Microstructure and hardness of samples were characterized using X-ray diffraction, optical and scanning electron microscopy, andmore » micro-hardness testing. The results showed that the as-solution-nitrided steel decomposes non-uniformly to the colonies of ferrite and Cr{sub 2}N nitrides with strip like morphology after isothermal heat treatment at 700 °C. Additionally, the complete dissolution of the Cr{sub 2}N precipitates located in the sample edges during re-austenitizing requires longer times than 1 h. In order to avoid this problem an intermediate nitrogen homogenizing heat treatment cycle at 1200 °C for 10 h was applied before grain refinement process. As a result, the initial austenite was uniformly decomposed during the first stage, and a fine grained austenitic structure with average grain size of about 20 μm was successfully obtained by re-austenitizing for 10 min. - Highlights: • Successful grain refinement of Fe–22.75Cr–2.42Mo–1.17N steel by heat treatment • Using the γ → α + Cr{sub 2}N reaction for grain refinement of a Ni and Mn free HNASS • Obtaining a single phase austenitic structure with average grain size of ∼ 20 μm • Incomplete dissolution of Cr{sub 2}N during re-austenitizing at 1200 °C for long times • Reducing re-austenitizing time by homogenizing treatment before grain refinement.« less

Grain dissection as a grain size reducing mechanism during ice microdynamics

NASA Astrophysics Data System (ADS)

Steinbach, Florian; Kuiper, Ernst N.; Eichler, Jan; Bons, Paul D.; Drury, Martin R.; Griera, Albert; Pennock, Gill M.; Weikusat, Ilka

2017-04-01

Ice sheets are valuable paleo-climate archives, but can lose their integrity by ice flow. An understanding of the microdynamic mechanisms controlling the flow of ice is essential when assessing climatic and environmental developments related to ice sheets and glaciers. For instance, the development of a consistent mechanistic grain size law would support larger scale ice flow models. Recent research made significant progress in numerically modelling deformation and recrystallisation mechanisms in the polycrystalline ice and ice-air aggregate (Llorens et al., 2016a,b; Steinbach et al., 2016). The numerical setup assumed grain size reduction is achieved by the progressive transformation of subgrain boundaries into new high angle grain boundaries splitting an existing grain. This mechanism is usually termed polygonisation. Analogue experiments suggested, that strain induced grain boundary migration can cause bulges to migrate through the whole of a grain separating one region of the grain from another (Jessell, 1986; Urai, 1987). This mechanism of grain dissection could provide an alternative grain size reducing mechanism, but has not yet been observed during ice microdynamics. In this contribution, we present results using an updated numerical approach allowing for grain dissection. The approach is based on coupling the full field theory crystal visco-plasticity code (VPFFT) of Lebensohn (2001) to the multi-process modelling platform Elle (Bons et al., 2008). VPFFT predicts the mechanical fields resulting from short strain increments, dynamic recrystallisation process are implemented in Elle. The novel approach includes improvements to allow for grain dissection, which was topologically impossible during earlier simulations. The simulations are supported by microstructural observations from NEEM (North Greenland Eemian Ice Drilling) ice core. Mappings of c-axis orientations using the automatic fabric analyser and full crystallographic orientations using electron

Modeling Nucleation and Grain Growth in the Solar Nebula: Initial Progress Report

NASA Technical Reports Server (NTRS)

Nuth, Joseph A.; Paquette, J. A.; Ferguson, F. T.

2010-01-01

The primitive solar nebula was a violent and chaotic environment where high energy collisions, lightning, shocks and magnetic re-connection events rapidly vaporized some fraction of nebular dust, melted larger particles while leaving the largest grains virtually undisturbed. At the same time, some tiny grains containing very easily disturbed noble gas signatures (e.g., small, pre-solar graphite or SiC particles) never experienced this violence, yet can be found directly adjacent to much larger meteoritic components (chondrules or CAIs) that did. Additional components in the matrix of the most primitive carbonaceous chondrites and in some chondritic porous interplanetary dust particles include tiny nebular condensates, aggregates of condensates and partially annealed aggregates. Grains formed in violent transient events in the solar nebula did not come to equilibrium with their surroundings. To understand the formation and textures of these materials as well as their nebular abundances we must rely on Nucleation Theory and kinetic models of grain growth, coagulation and annealing. Such models have been very uncertain in the past: we will discuss the steps we are taking to increase their reliability.

Time Dependent Models of Grain Formation Around Carbon Stars

NASA Technical Reports Server (NTRS)

Egan, M. P.; Shipman, R. F.

1996-01-01

Carbon-rich Asymptotic Giant Branch stars are sites of dust formation and undergo mass loss at rates ranging from 10(exp -7) to 10(exp -4) solar mass/yr. The state-of-the-art in modeling these processes is time-dependent models which simultaneously solve the grain formation and gas dynamics problem. We present results from such a model, which also includes an exact solution of the radiative transfer within the system.

[Effects of supplemental irrigation by monitoring soil moisture on the'water-nitrogen utilization of wheat and soil NO3(-)-N leaching].

PubMed

Shi, Yu; Yu, Zhen-wen; He, Jian-ning; Zhang, Yong-li

2016-02-01

Field experiments were conducted during 2012-2014 wheat growing seasons. With no irrigation in the whole stage (WO) treatment as control, three supplemental irrigation treatments were designed based on average relative soil moisture contents at 0-140-cm layer, at jointing and anthesis stages (65% for treatment W1 ; 70% for treatment W2; 75% for treatment W3; respectively), to examine effects of supplemental irrigation on nitrogen accumulation and translocation, grain yield, water use efficiency, and soil nitrate nitrogen leaching in wheat field., Soil water consumption amount, the percentage of soil water consumption and water irrigation to total water consumption in W2 were higher, and soil water consumption of W2 in 100-140 cm soil layer was also higher. The nitrogen accumulation before anthesis and after anthesis were presented as W2, W3>W1>W0, the nitrogen accumulation in vegetative organs at maturity as W3>W2>Wl>W0, and the nitrogen translocation from vegetative organs to grain and the nitrogen accumulation in grain at maturity as W2> W3>W1>W0. At maturity, soil NO3(-)-N content in 0-60 cm soil layer was presented. as W0>W1>W2>W3, that in 80-140 cm soil layer was significantly higher in W3 than in the other treatments, and no significant difference was found in 140-200 cm soil layer among all treatments. W treatment obtained the highest grain yield, water use efficiency, nitrogen uptake efficiency and partial productivity of applied nitrogen. As far as grain yield, water use efficiency, nitrogen uptake efficiency and soil NO3(1)-N leaching were concerned, the W2 regime was the optimal irrigation treatment in this experiment.

Mathematical modeling of wastewater-derived biodegradable dissolved organic nitrogen.

PubMed

Simsek, Halis

2016-11-01

Wastewater-derived dissolved organic nitrogen (DON) typically constitutes the majority of total dissolved nitrogen (TDN) discharged to surface waters from advanced wastewater treatment plants (WWTPs). When considering the stringent regulations on nitrogen discharge limits in sensitive receiving waters, DON becomes problematic and needs to be reduced. Biodegradable DON (BDON) is a portion of DON that is biologically degradable by bacteria when the optimum environmental conditions are met. BDON in a two-stage trickling filter WWTP was estimated using artificial intelligence techniques, such as adaptive neuro-fuzzy inference systems, multilayer perceptron, radial basis neural networks (RBNN), and generalized regression neural networks. Nitrite, nitrate, ammonium, TDN, and DON data were used as input neurons. Wastewater samples were collected from four different locations in the plant. Model performances were evaluated using root mean square error, mean absolute error, mean bias error, and coefficient of determination statistics. Modeling results showed that the R(2) values were higher than 0.85 in all four models for all wastewater samples, except only R(2) in the final effluent sample for RBNN modeling was low (0.52). Overall, it was found that all four computing techniques could be employed successfully to predict BDON.

Modeling Atmospheric Reactive Nitrogen

EPA Science Inventory

Nitrogen is an essential building block of all proteins and thus an essential nutrient for all life. Reactive nitrogen, which is naturally produced via enzymatic reactions, forest fires and lightning, is continually recycled and cascades through air, water, and soil media. Human ...

Carbon, nitrogen, magnesium, silicon, and titanium isotopic compositions of single interstellar silicon carbide grains from the Murchison carbonaceous chondrite

NASA Technical Reports Server (NTRS)

Hoppe, Peter; Amari, Sachiko; Zinner, Ernst; Ireland, Trevor; Lewis, Roy S.

1994-01-01

. The C- and N-isotopic compositions of most grains are consistent with H-burning in the CNO cycle. These and s-process Kr, Xe, Ba, and Nd suggest asymptotic giant branch (AGB) or Wolf-Rayet stars as likely sources for the grains, but existing models of nucleosynthesis in these stellar sites fail to account in detail for all the observed isotopic compositions. Special problems are posed by grains with C-12/C-13 less than 10 and almost normal and heavy N-isotopic compositions. Also the Si- and Ti-isotopic compositions, with excesses in Si-29 and Si-30 relative to Si-28 and excesses in all Ti isotopes relative to Ti-48, do not precisely conform with the compositions predicted for slow neutron capture. Additional theoretical efforts are needed to achieve an understanding of the isotopic composition of the SiC grains and their stellar sources.

An exactly solvable coarse-grained model for species diversity

NASA Astrophysics Data System (ADS)

Suweis, Samir; Rinaldo, Andrea; Maritan, Amos

2012-07-01

We present novel analytical results concerning ecosystem species diversity that stem from a proposed coarse-grained neutral model based on birth-death processes. The relevance of the problem lies in the urgency for understanding and synthesizing both theoretical results from ecological neutral theory and empirical evidence on species diversity preservation. The neutral model of biodiversity deals with ecosystems at the same trophic level, where per capita vital rates are assumed to be species independent. Closed-form analytical solutions for the neutral theory are obtained within a coarse-grained model, where the only input is the species persistence time distribution. Our results pertain to: the probability distribution function of the number of species in the ecosystem, both in transient and in stationary states; the n-point connected time correlation function; and the survival probability, defined as the distribution of time spans to local extinction for a species randomly sampled from the community. Analytical predictions are also tested on empirical data from an estuarine fish ecosystem. We find that emerging properties of the ecosystem are very robust and do not depend on specific details of the model, with implications for biodiversity and conservation biology.

Estimating nitrogen mineralization from cover crop mixtures using the Precision Nitrogen Management model

USDA-ARS?s Scientific Manuscript database

Cover crops influence soil nitrogen (N) mineralization-immobilization-turnover cycles (MIT), thus influencing N availability to a subsequent crop. Dynamic simulation models of the soil/crop system, if properly calibrated and tested, can simulate carbon (C) and N dynamics of a terminated cover crop a...

Refining the treatment of membrane proteins by coarse-grained models.

PubMed

Vorobyov, Igor; Kim, Ilsoo; Chu, Zhen T; Warshel, Arieh

2016-01-01

Obtaining a quantitative description of the membrane proteins stability is crucial for understanding many biological processes. However the advance in this direction has remained a major challenge for both experimental studies and molecular modeling. One of the possible directions is the use of coarse-grained models but such models must be carefully calibrated and validated. Here we use a recent progress in benchmark studies on the energetics of amino acid residue and peptide membrane insertion and membrane protein stability in refining our previously developed coarse-grained model (Vicatos et al., Proteins 2014;82:1168). Our refined model parameters were fitted and/or tested to reproduce water/membrane partitioning energetics of amino acid side chains and a couple of model peptides. This new model provides a reasonable agreement with experiment for absolute folding free energies of several β-barrel membrane proteins as well as effects of point mutations on a relative stability for one of those proteins, OmpLA. The consideration and ranking of different rotameric states for a mutated residue was found to be essential to achieve satisfactory agreement with the reference data. © 2015 Wiley Periodicals, Inc.

Seasonally-Dynamic SPARROW Modeling of Nitrogen Flux Using Earth Observation Data

NASA Astrophysics Data System (ADS)

Smith, R. A.; Schwarz, G. E.; Brakebill, J. W.; Hoos, A. B.; Moore, R. B.; Shih, J.; Nolin, A. W.; Macauley, M.; Alexander, R. B.

2013-12-01

SPARROW models are widely used to identify and quantify the sources of contaminants in watersheds and to predict their flux and concentration at specified locations downstream. Conventional SPARROW models describe the average relationship between sources and stream conditions based on long-term water quality monitoring data and spatially-referenced explanatory information. But many watershed management issues stem from intra- and inter-annual changes in contaminant sources, hydrologic forcing, or other environmental conditions which cause a temporary imbalance between inputs and stream water quality. Dynamic behavior of the system relating to changes in watershed storage and processing then becomes important. In this study, we describe dynamically calibrated SPARROW models of total nitrogen flux in three sub-regional watersheds: the Potomac River Basin, Long Island Sound drainage, and coastal South Carolina drainage. The models are based on seasonal water quality and watershed input data for a total 170 monitoring stations for the period 2001 to 2008. Frequently-reported, spatially-detailed input data on the phenology of agricultural production, terrestrial vegetation growth, and snow melt are often challenging requirements of seasonal modeling of reactive nitrogen. In this NASA-funded research, we use Enhanced Vegetation Index (EVI), gross primary production and snow/ice cover data from MODIS to parameterize seasonal uptake and release of nitrogen from vegetation and snowpack. The spatial reference frames of the models are 1:100,000-scale stream networks, and the computational time steps are 0.25-year seasons. Precipitation and temperature data are from PRISM. The model formulation accounts for storage of nitrogen from nonpoint sources including fertilized cropland, pasture, urban land, and atmospheric deposition. Model calibration is by non-linear regression. Once calibrated, model source terms based on previous season export allow for recursive dynamic

Grain-refining heat treatments to improve cryogenic toughness of high-strength steels

NASA Technical Reports Server (NTRS)

Rush, H. F.

1984-01-01

The development of two high Reynolds number wind tunnels at NASA Langley Research Center which operate at cryogenic temperatures with high dynamic pressures has imposed severe requirements on materials for model construction. Existing commercial high strength steels lack sufficient toughness to permit their safe use at temperatures approaching that of liquid nitrogen (-320 F). Therefore, a program to improve the cryogenic toughness of commercial high strength steels was conducted. Significant improvement in the cryogenic toughness of commercial high strength martensitic and maraging steels was demonstrated through the use of grain refining heat treatments. Charpy impact strength at -320 F was increased by 50 to 180 percent for the various alloys without significant loss in tensile strength. The grain sizes of the 9 percent Ni-Co alloys and 200 grade maraging steels were reduced to 1/10 of the original size or smaller, with the added benefit of improved machinability. This grain refining technique should permit these alloys with ultimate strengths of 220 to 270 ksi to receive consideration for cryogenic service.

Structural analysis of the wheat genes encoding NADH-dependent glutamine-2-oxoglutarate amidotransferases genes and correlation with grain protein content

USDA-ARS?s Scientific Manuscript database

Nitrogen uptake and the efficient absorption and metabolism of nitrogen are essential elements in attempts to breed improved cereal cultivars for grain or silage production. One of the enzymes related to nitrogen metabolism is glutamine-2-oxoglutarate amidotransferase (GOGAT). Together with glutami...

Modeling of nitrogen transformation in an integrated multi-trophic aquaculture (IMTA)

NASA Astrophysics Data System (ADS)

Silfiana; Widowati; Putro, S. P.; Udjiani, T.

2018-03-01

The dynamic model of nitrogen transformation in IMTA (Integrated Multi-Trophic Aquaculture) is purposed. IMTA is a polyculture with several biotas maintained in it to optimize waste recycling as a food source. The purpose of this paper is to predict nitrogen decrease and nitrogen transformation in IMTA consisting of ammonia (NH3), Nitrite (NO2) and Nitrate (NO3). Nitrogen transformation of several processes, nitrification, assimilation, and volatilization. Numerical simulations are performed by providing initial parameters and values based on a review of previous research. The numerical results show that the rate of change in nitrogen concentration in IMTA decrease and reaches stable at different times.

Coarse-Grained Models for Protein-Cell Membrane Interactions

PubMed Central

Bradley, Ryan; Radhakrishnan, Ravi

2015-01-01

The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which proteins modulate membrane physics. Linking these models across time and length scales in a multiscale model explains how atomistic information propagates to larger scales. This paper reviews continuum modeling and coarse-grained molecular dynamics methods, which connect atomistic simulations and single-molecule experiments with the observed microscopic or mesoscale properties of soft-matter systems essential to our understanding of cells, particularly those involved in sculpting and remodeling cell membranes. PMID:26613047

Grain fracture model and its application to strength evaluation in engineering ceramics

NASA Astrophysics Data System (ADS)

Hoshide, Toshihiko

1993-02-01

A new model of cracking process in ceramics is developed assuming the fracture of the grain just ahead of a flaw, such as a crack or a notch, during the loading process, prior to the final unstable fracture. Based on the grain fracture model, a simulation was carried out to explain the anomalous behavior of small flaws and the notch width effect, which were reported by Evans and Langdon (1976) and Hoshide et al. (1984) and by Bertolotti (1973) and Pabst et al. (1982), respectively. It is shown that the analytical relations of the new model can explain the experimental results for both situations.

Effects of snow grain non-sphericity on climate simulations: Sensitivity tests with the NorESM model

NASA Astrophysics Data System (ADS)

Räisänen, Petri; Makkonen, Risto; Kirkevåg, Alf

2017-04-01

Snow grains are non-spherical and generally irregular in shape. Still, in radiative transfer calculations, they are often treated as spheres. This also applies to the computation of snow albedo in the Snow, Ice, and Aerosol Radiation (SNICAR) model and in the Los Alamos sea ice model, version 4 (CICE4), both of which are employed in the Community Earth System Model and in the Norwegian Earth System Model (NorESM). In this work, we evaluate the effect of snow grain shape on climate simulated by NorESM in a slab ocean configuration of the model. An experiment with spherical snow grains (SPH) is compared with another (NONSPH) in which the snow shortwave single-scattering properties are based on a combination of non-spherical snow grain shapes optimized using measurements of angular scattering by blowing snow. The key difference between these treatments is that the asymmetry parameter is smaller in the non-spherical case (≈ 0.78 in the visible region) than in the spherical case (≈ 0.89). Therefore, for a given snow grain size, the use of non-spherical snow grains yields a higher snow broadband albedo, typically by ≈0.03. Consequently, considering the spherical case as the baseline, the use of non-spherical snow grains results in a negative radiative forcing (RF), with a global-mean top-of-the-model value of ≈ -0.22 W m-2. Although this global-mean RF is modest, it has a rather substantial impact on the climate simulated by NoRESM. In particular, the global annual-mean 2-m air temperature in NONSPH is 1.17 K lower than in SPH, with substantially larger differences at high latitudes. The climatic response is amplified by strong snow and sea ice feedbacks. It is further found that the difference between NONSPH and SPH could be largely "tuned away" by adjusting the snow grain size in the NONSPH experiment by ≈ 70%. The impact of snow grain shape on the radiative effect (RE) of absorbing aerosols in snow (black carbon and mineral dust) is also discussed. For an

Gas-Grain Models for Interstellar Anion Chemistry

NASA Technical Reports Server (NTRS)

Cordiner, M. A.; Charnely, S. B.

2012-01-01

Long-chain hydrocarbon anions C(sub n) H(-) (n = 4, 6, 8) have recently been found to be abundant in a variety of interstellar clouds. In order to explain their large abundances in the denser (prestellar/protostellar) environments, new chemical models are constructed that include gas-grain interactions. Models including accretion of gas-phase species onto dust grains and cosmic-ray-induced desorption of atoms are able to reproduce the observed anion-to-neutral ratios, as well as the absolute abundances of anionic and neutral carbon chains, with a reasonable degree of accuracy. Due to their destructive effects, the depletion of oxygen atoms onto dust results in substantially greater polyyne and anion abundances in high-density gas (with n(sub H2) approx > / cubic cm). The large abundances of carbon-chain-bearing species observed in the envelopes of protostars such as L1527 can thus be explained without the need for warm carbon-chain chemistry. The C6H(-) anion-to-neutral ratio is found to be most sensitive to the atomic O and H abundances and the electron density. Therefore, as a core evolves, falling atomic abundances and rising electron densities are found to result in increasing anion-to-neutral ratios. Inclusion of cosmic-ray desorption of atoms in high-density models delays freeze-out, which results in a more temporally stable anion-to-neutral ratio, in better agreement with observations. Our models include reactions between oxygen atoms and carbon-chain anions to produce carbon-chain-oxide species C6O, C7O, HC6O, and HC7O, the abundances of which depend on the assumed branching ratios for associative electron detachment

Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vögele, Martin; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt a. M.; Holm, Christian

2015-12-28

We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostatic properties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models aremore » able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models.« less

Role of grain-size in phyllonitisation: Insights from mineralogy, microstructures, strain analyses and numerical modeling

NASA Astrophysics Data System (ADS)

Bose, Narayan; Dutta, Dripta; Mukherjee, Soumyajit

2018-07-01

Brittle Y- and P-planes exist in an exposure of greywacke in the Garhwal Lesser Himalaya, India. Although, Y-planes are well developed throughout, the P-planes are prominent only in some parts (domain-A), and not elsewhere (domain-B). To investigate why the P-planes developed selectively, the following studies were undertaken: 1. Clay-separated XRD analyses: clinochlore and illite are present in both the domains. 2. Strain analyses by Rf-φ method: it deduces strain magnitudes of ∼1.8 for the ductile deformed quartz grains from both the domains A and B. 3. Grain size analyses of quartz clasts: domain-A is mostly composed of finer grains (area up to 40,000 μm2), whereas domain-B consists of a population of coarser grains (area >45,000 μm2). A 2D finite element modeling of linear elastic material was performed using COMSOL software to investigate the control of grain-size variation on the generation brittle shear planes. The results of numerical modeling corroborate the known fact that an increase in grain-size reduces the elastic strain energy density. A broader grain-size distribution increases the effects of diffusion creep and resists the onset of dislocation creep. Thus, rocks with coarser grain population (domain B) tend to resist the generation of shear fractures, unlike their fine-grained counterpart (domain A).

Only pick the right grains: Modelling the bias due to subjective grain-size interval selection for chronometric and fingerprinting approaches.

NASA Astrophysics Data System (ADS)

Dietze, Michael; Fuchs, Margret; Kreutzer, Sebastian

2016-04-01

Many modern approaches of radiometric dating or geochemical fingerprinting rely on sampling sedimentary deposits. A key assumption of most concepts is that the extracted grain-size fraction of the sampled sediment adequately represents the actual process to be dated or the source area to be fingerprinted. However, these assumptions are not always well constrained. Rather, they have to align with arbitrary, method-determined size intervals, such as "coarse grain" or "fine grain" with partly even different definitions. Such arbitrary intervals violate principal process-based concepts of sediment transport and can thus introduce significant bias to the analysis outcome (i.e., a deviation of the measured from the true value). We present a flexible numerical framework (numOlum) for the statistical programming language R that allows quantifying the bias due to any given analysis size interval for different types of sediment deposits. This framework is applied to synthetic samples from the realms of luminescence dating and geochemical fingerprinting, i.e. a virtual reworked loess section. We show independent validation data from artificially dosed and subsequently mixed grain-size proportions and we present a statistical approach (end-member modelling analysis, EMMA) that allows accounting for the effect of measuring the compound dosimetric history or geochemical composition of a sample. EMMA separates polymodal grain-size distributions into the underlying transport process-related distributions and their contribution to each sample. These underlying distributions can then be used to adjust grain-size preparation intervals to minimise the incorporation of "undesired" grain-size fractions.

Prediction models for transfer of arsenic from soil to corn grain (Zea mays L.).

PubMed

Yang, Hua; Li, Zhaojun; Long, Jian; Liang, Yongchao; Xue, Jianming; Davis, Murray; He, Wenxiang

2016-04-01

In this study, the transfer of arsenic (As) from soil to corn grain was investigated in 18 soils collected from throughout China. The soils were treated with three concentrations of As and the transfer characteristics were investigated in the corn grain cultivar Zhengdan 958 in a greenhouse experiment. Through stepwise multiple-linear regression analysis, prediction models were developed combining the As bioconcentration factor (BCF) of Zhengdan 958 and soil pH, organic matter (OM) content, and cation exchange capacity (CEC). The possibility of applying the Zhengdan 958 model to other cultivars was tested through a cross-cultivar extrapolation approach. The results showed that the As concentration in corn grain was positively correlated with soil pH. When the prediction model was applied to non-model cultivars, the ratio ranges between the predicted and measured BCF values were within a twofold interval between predicted and measured values. The ratios were close to a 1:1 relationship between predicted and measured values. It was also found that the prediction model (Log [BCF]=0.064 pH-2.297) could effectively reduce the measured BCF variability for all non-model corn cultivars. The novel model is firstly developed for As concentration in crop grain from soil, which will be very useful for understanding the As risk in soil environment.

Understanding hydrological and nitrogen interactions by sensitivity analysis of a catchment-scale nitrogen model

NASA Astrophysics Data System (ADS)

Medici, Chiara; Wade, Andrew; Frances, Felix

2010-05-01

Nitrogen is present in both terrestrial and aquatic ecosystems and research is needed to understand its storage, transportation and transformations in river catchments world-wide because of its importance in controlling plant growth and freshwater trophic status (Vitousek et al. 2009; Chu et al. 2008; Schlesinger et al 2006; Ocampo et al. 2006; Green et al., 2004; Arheimer et al., 1996). Numerous mathematical models have been developed to describe the nitrogen dynamics, but there is a substantial gap between the outputs now expected from these models and what modellers are able to provide with scientific justification (McIntyre et al., 2005). In fact, models will always necessarily be simplification of reality; hence simplifying assumptions are sources of uncertainty that must be well understood for an accurate model results interpretation. Therefore, estimating prediction uncertainties in water quality modelling is becoming increasingly appreciated (Dean et al., 2009, Kruger et al., 2007, Rode et al., 2007). In this work the lumped LU4-N model (Medici et al., 2008; Medici et al., EGU2009-7497) is subjected to an extensive regionalised sensitivity analysis (GSA, based on Monte Carlo simulations) in application to the Fuirosos catchment, Catalonia. The main results are: 1) the hydrological model is greatly affected by the maximum static storage water content (Hu_max), which defines the amount of water held in soil that can leave the catchment only by evapotranspiration. Thus, it defines also the amount of water not retained that is free to move and supplies the other model tanks; 2) the use of several objective functions in order to take into account different hydrograph characteristic helped to constrain parameter values; 3) concerning nitrogen, to obtain a sufficient level of behavioural parameter sets for the statistical analysis, not very severe criteria could be adopted; 4) stream water concentrations are sensitive to the shallow aquifer parameters, especially

Effects of Organic and Conventional Crop Nutrition on Profiles of Polar Metabolites in Grain of Wheat.

PubMed

Shewry, Peter; Rakszegi, Marianna; Lovegrove, Alison; Amos, Dominic; Corol, Delia-Irina; Tawfike, Ahmed; Mikó, Péter; Ward, Jane L

2018-05-30

The profiles of polar metabolites were determined in wholemeal flours of grain from the Broadbalk wheat experiment and from plants grown under organic and low-input systems to study the effects of nutrition on composition. The Broadbalk samples showed increased amino acids, acetate, and choline and decreased fructose and succinate with increasing nitrogen fertilization. Samples receiving farm yard manure had similar grain nitrogen to those receiving 96 kg of N/ha but had higher contents of amino acids, sugars, and organic acids. A comparison of the profiles of grain from organic and low-input systems showed only partial separation, with clear effects of climate and agronomy. However, supervised multivariate analysis showed that the low-input samples had higher contents of many amino acids, raffinose, glucose, organic acids, and choline and lower sucrose, fructose, and glycine. Consequently, although differences between organic and conventional grain occur, these cannot be used to confirm sample identity.

Modelling of aflatoxin G1 reduction by kefir grain using response surface methodology.

PubMed

Ansari, Farzaneh; Khodaiyan, Faramarz; Rezaei, Karamatollah; Rahmani, Anosheh

2015-01-01

Aflatoxin G1 (AFG1) is one of the main toxic contaminants in pistachio nuts and causes potential health hazards. Hence, AFG1 reduction is one of the main concerns in food safety. Kefir-grains contain symbiotic association of microorganisms well known for their aflatoxin decontamination effects. In this study, a central composite design (CCD) using response surface methodology (RSM) was applied to develop a model in order to predict AFG1 reduction in pistachio nuts by kefir-grain (already heated at 70 and 110°C). The independent variables were: toxin concentration (X1: 5, 10, 15, 20 and 25 ng/g), kefir-grain level (X2: 5, 10, 20, 10 and 25%), contact time (X3: 0, 2, 4, 6 and 8 h), and incubation temperature (X4: 20, 30, 40, 50 and 60°C). There was a significant reduction in AFG1 (p < 0.05) when pre-heat-treated kefir-grain used. The variables including X1, X3 and the interactions between X2-X4 as well as X3-X4 have significant effects on AFG1 reduction. The model provided a good prediction of AFG1 reduction under the assay conditions. Optimization was used to enhance the efficiency of kefir-grain on AFG1 reduction. The optimum conditions for the highest AFG1 reduction (96.8%) were predicted by the model as follows: toxin concentration = 20 ng/g, kefir-grain level = 10%, contact time = 6 h, and incubation temperature = 30°C which validated practically in six replications.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

PubMed

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

NASA Astrophysics Data System (ADS)

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

A Numerical Model of Anisotropic Mass Transport Through Grain Boundary Networks

NASA Astrophysics Data System (ADS)

Wang, Yibo

Tin (Sn) thin films are commonly used in electronic circuit applications as coatings on contacts and solders for joining components. It is widely observed, for some such system, that whiskers---long, thin crystalline structures---emerge and grow from the film. The Sn whisker phenomenon has become a highly active research area since Sn whiskers have caused a large amount of damage and loss in manufacturing, military, medical and power industries. Though lead (Pb) addition to Sn has been used to solve this problem for over five decades, the adverse environmental and health effects of Pb have motivated legislation to severely constrain Pb use in society. People are researching and seeking the reasons which cause whiskers and corresponding methods to solve the problem. The contributing factors to cause a Sn whisker are potentially many and much still remains unknown. Better understanding of fundamental driving forces should point toward strategies to improve (a) the accuracy with which we can predict whisker formation, and (b) our ability to mitigate the phenomenon. This thesis summarizes recent important research achievements in understanding Sn whisker formation and growth, both experimentally and theoretically. Focus is then placed on examining the role that anisotropy in grain boundary diffusivity plays in determining whisker characteristics (specifically, whether they form and, if so, where on a surface). To study this aspect of the problem and to enable future studies on stress driven grain boundary diffusion, this thesis presents a numerical anisotropic mass transport model. In addition to presenting details of the model and implementation, model predictions for a set of increasingly complex grain boundary networks are discussed. Preliminary results from the model provide evidence that anisotropic grain boundary diffusion may be a primary driving mechanism in whisker formation.

Modelling grain alignment by radiative torques and hydrogen formation torques in reflection nebula

NASA Astrophysics Data System (ADS)

Hoang, Thiem; Lazarian, A.; Andersson, B.-G.

2015-04-01

Reflection nebulae - dense cores - illuminated by surrounding stars offer a unique opportunity to directly test our quantitative model of grain alignment based on radiative torques (RATs) and to explore new effects arising from additional torques. In this paper, we first perform detailed modelling of grain alignment by RATs for the IC 63 reflection nebula illuminated both by a nearby γ Cas star and the diffuse interstellar radiation field. We calculate linear polarization pλ of background stars by radiatively aligned grains and explore the variation of fractional polarization (pλ/AV) with visual extinction AV across the cloud. Our results show that the variation of pV/AV versus AV from the dayside of IC 63 to its centre can be represented by a power law (p_V/A_V∝ A_V^{η }) with different slopes depending on AV. We find a shallow slope η ˜ -0.1 for AV < 3 and a very steep slope η ˜ -2 for AV > 4. We then consider the effects of additional torques due to H2 formation and model grain alignment by joint action of RATs and H2 torques. We find that pV/AV tends to increase with an increasing magnitude of H2 torques. In particular, the theoretical predictions obtained for pV/AV and peak wavelength λmax in this case show an improved agreement with the observational data. Our results reinforce the predictive power of the RAT alignment mechanism in a broad range of environmental conditions and show the effect of pinwheel torques in environments with efficient H2 formation. Physical parameters involved in H2 formation may be constrained using detailed modelling of grain alignment combined with observational data. In addition, we discuss implications of our modelling for interpreting latest observational data by Planck and other ground-based instruments.

Reducing nitrogen losses through ammonia volatilization and surface runoff to improve apparent nitrogen recovery of double cropping of late rice using controlled release urea.

PubMed

Li, Pengfei; Lu, Jianwei; Hou, Wenfeng; Pan, Yonghui; Wang, Yang; Khan, Muhammad Rizwan; Ren, Tao; Cong, Rihuan; Li, Xiaokun

2017-04-01

Controlled release fertilizer can reduce nitrogen losses to the environment while increasing grain yield and improving apparent nitrogen recovery (ANR) of rice. However, few studies have evaluated the comparative efficacy of different polymer-coated urea products on nitrogen (N) losses, ANR, and N uptake of rice. A 2-year field experiment was conducted to compare the effects of three different types of polymer-coated urea fertilizer on nitrogen losses through NH 3 volatilization and surface runoff to the environment, ANR, grain yield, and N uptake as compared to conventional urea of rice. Six treatments including (1) control with 0 kg N ha -1 (CK), (2) basal application of urea (U b ), (3) split application (U s ) of urea (50% at transplanting, 25% at tillering, and 25% at panicle stages), (4) CRU-1 (polyurethane-coated urea), (5) CRU-2 (degradable polymer-coated urea), and (6) CRU-3 (water-based polymer-coated urea) all applied at 165 kg N ha -1 . It was found that CRU-2 resulted in the highest grain yield and panicle numbers among the N fertilization treatments in 2013 and 2014. Applying CRU could help increase N uptake in rice, reduce N losses through NH 3 volatilization and surface runoff, and hence improve ANR. Its single dose can meet the nutrient demand of the rice plant. Controlled release urea could be adopted as an effective mitigation alternative to retard N losses through NH 3 volatilization and surface runoff while improving ANR of double cropping of late rice.

Coarse-grained modeling of RNA 3D structure.

PubMed

Dawson, Wayne K; Maciejczyk, Maciej; Jankowska, Elzbieta J; Bujnicki, Janusz M

2016-07-01

Functional RNA molecules depend on three-dimensional (3D) structures to carry out their tasks within the cell. Understanding how these molecules interact to carry out their biological roles requires a detailed knowledge of RNA 3D structure and dynamics as well as thermodynamics, which strongly governs the folding of RNA and RNA-RNA interactions as well as a host of other interactions within the cellular environment. Experimental determination of these properties is difficult, and various computational methods have been developed to model the folding of RNA 3D structures and their interactions with other molecules. However, computational methods also have their limitations, especially when the biological effects demand computation of the dynamics beyond a few hundred nanoseconds. For the researcher confronted with such challenges, a more amenable approach is to resort to coarse-grained modeling to reduce the number of data points and computational demand to a more tractable size, while sacrificing as little critical information as possible. This review presents an introduction to the topic of coarse-grained modeling of RNA 3D structures and dynamics, covering both high- and low-resolution strategies. We discuss how physics-based approaches compare with knowledge based methods that rely on databases of information. In the course of this review, we discuss important aspects in the reasoning process behind building different models and the goals and pitfalls that can result. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Integrated modelling of nitrogen transport and turnover in lowland catchements of northern Germany

NASA Astrophysics Data System (ADS)

Wriedt, G.

2003-04-01

Nitrogen loads in surface water often do not reflect the actual input situation. This retention of nitrogen can be explained by chemical transformations in the soil and groundwater (e.g. denitrification) and hydrological factors (e.g. transition time, mixing) in soil and groundwater and depends strongly on the geological and chemical patterns within the catchment areas (e.g. reactive substances, conductivities). In order to facilitate modelling studies on the relation between nitrogen transport and catchment characteristics we developed a modelling approach, that allows simulation of the complete nitrogen transport path from the soil input until the exfiltration into the surface water system. This approach is based on the loose coupling of a soil water model and an analytical soil nitrogen model (mRISK-N) with a groundwater flow model (MODFLOW) and a multi-species reactive transport model (RT3D). Groundwater nitrogen turnover is represented by a closed reaction scheme that explicitly includes oxidation of organic matter and pyrite oxidation by several electron acceptors as the main reactive pathways, in order to link nitrogen turnover directly to the availability of the substances involved in the chemical reactions. This reaction module has been implemented into the modelling system as a user defined reaction module within the RT3D-environment. The soil submodel was tested against lysimeter data. It was found, that soil water balance was represented quite well. Nitrogen leaching rates however, can only be interpreted for larger time scales, whereas considerable deviations from measured values do occur in single years. Nevertheless, model performance is comparable to other, more complex soil water and nitrogen models currently available. It was found, that the high uncertainty of model parameters and input data as well as limited knowledge on processes limit the accuracy of soil nitrogen models in general. The next step of the project is the model application in the

Modeling of stresses at grain boundaries with respect to occurrence of stress corrosion cracking

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kozaczek, K.J.; Sinharoy, A.; Ruud, C.O.

The distributions of elastic stresses/strains in the grain boundary regions were studied by the analytical and the finite element models. The grain boundaries represent the sites where stress concentration occurs as a result of discontinuity of elastic properties across the grain boundary and the presence of second phase particles elastically different from the surrounding matrix grains. A quantitative analysis of those stresses for steels and nickel based alloys showed that the stress concentrations in the grain boundary regions are high enough to cause a local microplastic deformation even when the material is in the macroscopic elastic regime. The stress redistributionmore » as a result of such a plastic deformation was discussed.« less

Ferromagnetism appears in nitrogen implanted nanocrystalline diamond films

NASA Astrophysics Data System (ADS)

Remes, Zdenek; Sun, Shih-Jye; Varga, Marian; Chou, Hsiung; Hsu, Hua-Shu; Kromka, Alexander; Horak, Pavel

2015-11-01

The nanocrystalline diamond films turn to be ferromagnetic after implanting various nitrogen doses on them. Through this research, we confirm that the room-temperature ferromagnetism of the implanted samples is derived from the measurements of magnetic circular dichroism (MCD) and superconducting quantum interference device (SQUID). Samples with larger crystalline grains as well as higher implanted doses present more robust ferromagnetic signals at room temperature. Raman spectra indicate that the small grain-sized samples are much more disordered than the large grain-sized ones. We propose that a slightly large saturated ferromagnetism could be observed at low temperature, because the increased localization effects have a significant impact on more disordered structure.

3D CAFE modeling of grain structures: application to primary dendritic and secondary eutectic solidification

NASA Astrophysics Data System (ADS)

Carozzani, T.; Digonnet, H.; Gandin, Ch-A.

2012-01-01

A three-dimensional model is presented for the prediction of grain structures formed in casting. It is based on direct tracking of grain boundaries using a cellular automaton (CA) method. The model is fully coupled with a solution of the heat flow computed with a finite element (FE) method. Several unique capabilities are implemented including (i) the possibility to track the development of several types of grain structures, e.g. dendritic and eutectic grains, (ii) a coupling scheme that permits iterations between the FE method and the CA method, and (iii) tabulated enthalpy curves for the solid and liquid phases that offer the possibility to work with multicomponent alloys. The present CAFE model is also fully parallelized and runs on a cluster of computers. Demonstration is provided by direct comparison between simulated and recorded cooling curves for a directionally solidified aluminum-7 wt% silicon alloy.

Grain shape influence on semiconducting metal oxide based gas sensor performance: modeling versus experiment.

PubMed

Rebholz, Julia; Bonanati, Peter; Weimar, Udo; Barsan, Nicolae

2014-06-01

A model for sensing with semiconducting metal oxide (SMOX)-based gas sensors was developed which takes the effect of the shape of the grains in the sensing layers into account. Its validity is limited to materials in which the grains of the SMOX sensing layer are large enough to have an undepleted bulk region (large grains). This means that in all experimental conditions, the SMOX properties ensure that the influence of surface phenomena is not extended to the whole grain. The model takes the surface chemistry and its impact on the electrical properties of the sensing material into consideration. In this way, it relates the sensor signal--defined as the relative change of the sensor's conductance--directly to the concentration of the target gas and also exhibits meaningful chemical parameters, such as the type of reactive oxygen species, the reaction constants, and the concentration of adsorption sites. The validity of the model is confirmed experimentally by applying it to data gathered by measuring homemade sensors in relevant conditions.

Defects at grain boundaries: A coarse-grained, three-dimensional description by the amplitude expansion of the phase-field crystal model

NASA Astrophysics Data System (ADS)

Salvalaglio, Marco; Backofen, Rainer; Elder, K. R.; Voigt, Axel

2018-05-01

We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element method calculations. This approach allows for the description of microscopic features, such as dislocations, while simultaneously being able to describe length scales that are orders of magnitude larger than the lattice spacing. Moreover, it allows for the direct description of extended defects by means of a scalar order parameter. The versatility of this framework is shown by considering both fcc and bcc lattice symmetries and different rotation axes. First, the specific case of planar, twist grain boundaries is illustrated. The details of the method are reported and the consistency of the results with literature is discussed. Then, the dislocation networks forming at the interface between a spherical, rotated crystal embedded in an unrotated crystalline structure, are shown. Although explicitly accounting for dislocations which lead to an anisotropic shrinkage of the rotated grain, the extension of the spherical grain boundary is found to decrease linearly over time in agreement with the classical theory of grain growth and recent atomistic investigations. It is shown that the results obtained for a system with bcc symmetry agree very well with existing results, validating the methodology. Furthermore, fully original results are shown for fcc lattice symmetry, revealing the generality of the reported observations.

A process-oriented hydro-biogeochemical model enabling simulation of gaseous carbon and nitrogen emissions and hydrologic nitrogen losses from a subtropical catchment.

PubMed

Zhang, Wei; Li, Yong; Zhu, Bo; Zheng, Xunhua; Liu, Chunyan; Tang, Jialiang; Su, Fang; Zhang, Chong; Ju, Xiaotang; Deng, Jia

2018-03-01

Quantification of nitrogen losses and net greenhouse gas (GHG) emissions from catchments is essential for evaluating the sustainability of ecosystems. However, the hydrologic processes without lateral flows hinder the application of biogeochemical models to this challenging task. To solve this issue, we developed a coupled hydrological and biogeochemical model, Catchment Nutrients Management Model - DeNitrification-DeComposition Model (CNMM-DNDC), to include both vertical and lateral mass flows. By incorporating the core biogeochemical processes (including decomposition, nitrification, denitrification and fermentation) of the DNDC into the spatially distributed hydrologic framework of the CNMM, the simulation of lateral water flows and their influences on nitrogen transportation can be realized. The CNMM-DNDC was then calibrated and validated in a small subtropical catchment belonged to Yanting station with comprehensive field observations. Except for the calibration of water flows (surface runoff and leaching water) in 2005, stream discharges of water and nitrate in 2007, the model validations of soil temperature, soil moisture, crop yield, water flows in 2006 and associated nitrate loss, fluxes of methane, ammonia, nitric oxide and nitrous oxide, and stream discharges of water and nitrate in 2008 were statistically in good agreement with the observations. Meanwhile, our initial simulation of the catchment showed scientific predictions. For instance, it revealed the following: (i) dominant ammonia volatilization among the losses of nitrogenous gases (accounting for 11-21% of the applied annual fertilizer nitrogen in croplands); (ii) hotspots of nitrate leaching near the main stream; and (iii) a net GHG sink function of the catchment. These results implicate the model's promising capability of predicting ecosystem productivity, hydrologic nitrogen loads, losses of gaseous nitrogen and emissions of GHGs, which could be used to provide strategies for establishing

Multiple nitrogen components in lunar soil sample 12023

NASA Technical Reports Server (NTRS)

Brilliant, D. R.; Franchi, I. A.; Pillinger, C. T.

1993-01-01

Nitrogen is one of the enigmatic elements in lunar soils and breccias. The large range in (delta)N-15 values found within lunar soils was initially attributed to a secular increase in the N-15/N-14 ratio of 50 percent within the solar corona, and hence in the implanted nitrogen within the lunar regolith. However, more recent explanations have proposed a two (or many) component mixing model of solar wind nitrogen with some hypothetical non-solar components. Such components could include indigenous lunar nitrogen, nitrogen contained in interstellar grains in primitive meteorites, and magnetospheric nitrogen from the terrestrial atmosphere. To understand the makeup of multi-component mixtures it is advantageous to have carbon and noble gas data measured simultaneously, particularly in the case of lunar soils, where the solar wind is a likely fundamental contributor of nitrogen. To this end, a new nitrogen instrument was adapted to give some of the desired data in parallel. Conjoint measurements of N abundance and (delta)N-15 together with N/Ar-36 and Ar-36/Ar-38 ratios obtained during a stepped combustion of lunar soil 12023. The results are preliminary to a much more comprehensive investigation of well characterized fractions of the sample which we still have available from a previous study. Stepped combustion of a sample of 12023,7 yielded 94 ppm nitrogen with a (delta)N-15 = +22.2 percent, as well as the characteristic heavy-light-heavy pattern observed for lunar samples. The low temperature maximum was +75.1 percent at 550 C, the minimum at 800 C with (delta)N-15 = -16.7 percent and the high temperature (delta)N-15 peak is +90.6 percent at 1250 C. The major releases of nitrogen occurred between 650 C - 800 C in the form of a double peak; a third, substantial release occurred at 1150 C yielding 14.2 ppm of nitrogen coinciding with a small but recognizable drop in (delta)N-15 against a regularly increasing trend.

Effects of nitrogen nutrition on the synthesis and deposition of the ω-gliadins of wheat.

PubMed

Wan, Yongfang; Gritsch, Cristina Sanchis; Hawkesford, Malcolm J; Shewry, Peter R

2014-03-01

The ω-gliadin storage proteins of wheat are of interest in relation to their impact on grain processing properties and their role in food allergy, particularly the ω-5 sub-group and wheat-dependent exercise-induced anaphylaxis. The ω-gliadins are also known to be responsive to nitrogen application. This study therefore compares the effects of cultivar and nitrogen availability on the synthesis and deposition of ω-gliadins in wheat grown under field conditions in the UK, including temporal and spatial analyses at the protein and transcript levels. SDS-PAGE, western blotting and N-terminal amino acid sequencing were used to compare the patterns of ω-gliadin components in mature grain of six British wheat (Triticum aestivum) cultivars and their accumulation during the development of grain grown in field plots with varying nitrogen supply. Changes in gene expression during development were determined using real-time reverse transcription-PCR (RT-PCR). Spatial patterns of gene expression and protein accumulation were determined by in situ hybridization and immunofluorescence microscopy, respectively. Two patterns of ω-gliadins were identified in the six cultivars, including both monomeric 'gliadin' proteins and subunits present in polymeric 'glutenin' fractions. Increasing the level of nitrogen fertilizer in field plots resulted in increased expression of ω-gliadin transcripts and increased proportions of ω-5 gliadins. Nitrogen supply also affected the spatial patterns of ω-gliadin synthesis and deposition, which were differentially increased in the outer layers of the starchy endosperm with high levels of nitrogen. Wheat ω-gliadins vary in amount and composition between cultivars, and in their response to nitrogen supply. Their spatial distribution is also affected by nitrogen supply, being most highly concentrated in the sub-aleurone cells of the starchy endosperm under higher nitrogen availability.

Nitrogen feedbacks increase future terrestrial ecosystem carbon uptake in an individual-based dynamic vegetation model

NASA Astrophysics Data System (ADS)

Wårlind, D.; Smith, B.; Hickler, T.; Arneth, A.

2014-01-01

Recently a considerable amount of effort has been put into quantifying how interactions of the carbon and nitrogen cycle affect future terrestrial carbon sinks. Dynamic vegetation models, representing the nitrogen cycle with varying degree of complexity, have shown diverging constraints of nitrogen dynamics on future carbon sequestration. In this study, we use the dynamic vegetation model LPJ-GUESS to evaluate how population dynamics and resource competition between plant functional types, combined with nitrogen dynamics, have influenced the terrestrial carbon storage in the past and to investigate how terrestrial carbon and nitrogen dynamics might change in the future (1850 to 2100; one exemplary "business-as-usual" climate scenario). Single factor model experiments of CO2 fertilisation and climate change show generally similar directions of the responses of C-N interactions, compared to the C-only version of the model, as documented in previous studies. Under a RCP 8.5 scenario, nitrogen limitation suppresses potential CO2 fertilisation, reducing the cumulative net ecosystem carbon uptake between 1850 and 2100 by 61%, and soil warming-induced increase in nitrogen mineralisation reduces terrestrial carbon loss by 31%. When environmental changes are considered conjointly, carbon sequestration is limited by nitrogen dynamics until present. However, during the 21st century nitrogen dynamics induce a net increase in carbon sequestration, resulting in an overall larger carbon uptake of 17% over the full period. This contradicts earlier model results that showed an 8 to 37% decrease in carbon uptake, questioning the often stated assumption that projections of future terrestrial C dynamics from C-only models are too optimistic.

Pore and grain boundary migration under a temperature gradient: A phase-field model study

DOE PAGES

Biner, S. B.

2016-03-16

In this study, the collective migration behavior of pores and grain boundaries under a temperature gradient is studied for simple single crystal, bi-crystal and polycrystal configurations with a phase-field model formulism. For simulation of the microstructure of solids, composed of pores and grain boundaries, the results indicate that not only the volume fraction of pores, but also its spatial partitioning between the grain boundary junctions and the grain boundary segments appears to be important. In addition to various physical properties, the evolution kinetics, under given temperature gradients, will be strongly influenced with the initial morphology of a poly-crystalline microstructure.

Capabilities of four novel warm-season legumes in the southern Great Plains: grain production and quality

USDA-ARS?s Scientific Manuscript database

Grain legumes could serve as a low cost nitrogen (N) and energy source for animal production in the southern Great Plains (SGP). This study evaluated the yield and nutritive value of grains of tropical annual legumes novel to the SGP. Included were cultivars of pigeon pea ([Cajanus cajan (L.) Millsp...

Radical formation, chemical processing, and explosion of interstellar grains

NASA Technical Reports Server (NTRS)

Greenberg, J. M.

1976-01-01

The ultraviolet radiation in interstellar space is shown to create a sufficient steady-state density of free radicals in the grain mantle material consisting of oxygen, carbon, nitrogen, and hydrogen to satisfy the critical condition for initiation of chain reactions. The criterion for minimum critical particle size for maintaining the chain reaction is of the order of the larger grain sizes in a distribution satisfying the average extinction and polarization measures. The triggering of the explosion of interstellar grains leading to the ejection of complex interstellar molecules is shown to be most probable where the grains are largest and where radiation is suddenly introduced; i.e., in regions of new star formation. Similar conditions prevail at the boundaries between very dark clouds and H II regions. When the energy released by the chemical activity of the free radicals is inadequate to explode the grain, the resulting mantle material must consist of extremely large organic molecules which are much more resistant to the hostile environment of H II regions than the classical dirty-ice mantles made up of water, methane, and ammonia.

Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Helgee, Edit E.; Isacsson, Andreas

Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of themore » adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.« less

Preparation of Entangled Polymer Melts of Various Architecture for Coarse-Grained Models

DTIC Science & Technology

2011-09-01

Simulator ( LAMMPS ). This report presents a theory overview and a manual how to use the method. 15. SUBJECT TERMS Ammunition, coarse-grained model...polymer builder, LAMMPS 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF PAGES 26 19a. NAME OF RESPONSIBLE PERSON...scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ). Gel is an in house written C program of coarse- grained polymer builder, and LAMMPS is

Predicting RNA 3D structure using a coarse-grain helix-centered model

PubMed Central

Kerpedjiev, Peter; Höner zu Siederdissen, Christian; Hofacker, Ivo L.

2015-01-01

A 3D model of RNA structure can provide information about its function and regulation that is not possible with just the sequence or secondary structure. Current models suffer from low accuracy and long running times and either neglect or presume knowledge of the long-range interactions which stabilize the tertiary structure. Our coarse-grained, helix-based, tertiary structure model operates with only a few degrees of freedom compared with all-atom models while preserving the ability to sample tertiary structures given a secondary structure. It strikes a balance between the precision of an all-atom tertiary structure model and the simplicity and effectiveness of a secondary structure representation. It provides a simplified tool for exploring global arrangements of helices and loops within RNA structures. We provide an example of a novel energy function relying only on the positions of stems and loops. We show that coupling our model to this energy function produces predictions as good as or better than the current state of the art tools. We propose that given the wide range of conformational space that needs to be explored, a coarse-grain approach can explore more conformations in less iterations than an all-atom model coupled to a fine-grain energy function. Finally, we emphasize the overarching theme of providing an ensemble of predicted structures, something which our tool excels at, rather than providing a handful of the lowest energy structures. PMID:25904133

A generalized threshold model for computing bed load grain size distribution

NASA Astrophysics Data System (ADS)

Recking, Alain

2016-12-01

For morphodynamic studies, it is important to compute not only the transported volumes of bed load, but also the size of the transported material. A few bed load equations compute fractional transport (i.e., both the volume and grain size distribution), but many equations compute only the bulk transport (a volume) with no consideration of the transported grain sizes. To fill this gap, a method is proposed to compute the bed load grain size distribution separately to the bed load flux. The method is called the Generalized Threshold Model (GTM), because it extends the flow competence method for threshold of motion of the largest transported grain size to the full bed surface grain size distribution. This was achieved by replacing dimensional diameters with their size indices in the standard hiding function, which offers a useful framework for computation, carried out for each indices considered in the range [1, 100]. New functions are also proposed to account for partial transport. The method is very simple to implement and is sufficiently flexible to be tested in many environments. In addition to being a good complement to standard bulk bed load equations, it could also serve as a framework to assist in analyzing the physics of bed load transport in future research.

Modulus spectroscopy of grain-grain boundary binary system

NASA Astrophysics Data System (ADS)

Cheng, Peng-Fei; Song, Jiang; Li, Sheng-Tao; Wang, Hui

2015-02-01

Understanding various polarization mechanisms in complex dielectric systems and specifying their physical origins are key issues in dielectric physics. In this paper, four different methods for representing dielectric properties were analyzed and compared. Depending on the details of the system under study, i.e., uniform or non-uniform, it was suggested that different representing approaches should be used to obtain more valuable information. Especially, for the grain-grain boundary binary non-uniform system, its dielectric response was analyzed in detail in terms of modulus spectroscopy (MS). Furthermore, it was found that through MS, the dielectric responses between uniform and non-uniform systems, grain and grain boundary, Maxwell-Wagner polarization and intrinsic polarization can be distinguished. Finally, with the proposed model, the dielectric properties of CaCu3Ti4O12 (CCTO) ceramics were studied. The colossal dielectric constant of CCTO at low frequency was attributed to the pseudo relaxation process of grain.

Thermodynamics, Diffusion, and Structure of Mg2SiO4 forsterite grain boundaries from atomistic modeling

NASA Astrophysics Data System (ADS)

Adjaoud, O.; Marquardt, K.; Jahn, S.

2011-12-01

Most materials are not single crystals but consist of crystalline grains of various sizes, misorientated with respect to each other and joint by grain boundaries. The latter influence many of the material properties. For instance, grain boundaries are short circuits for diffusion and thus they strongly influence transport properties of materials such as electrical conductivity, or mineral growth rates, creep, or phase transform. Olivine is a major component of the Earth's upper mantle and therefore it is of considerable importance to study its physical and thermodynamic polycrystalline properties. In the present study, we have used molecular dynamics simulations to model thermodynamics, self-diffusion and structure of a series of [100] symmetric tilt grain boundaries in forsterite. The interactions between the atoms are modeled by an advanced ionic interaction potential (Jahn and Madden, 2007). The parameters of the potential are fitted to ab initio results. The model was optimized for the Ca-Mg-Al-Si-O system and shows good transferability in a wide range of pressures, temperatures, and compositions. Thermodynamics and structure were simulated at ambient conditions, and self-diffusion coefficients were determined at ambient pressure and temperatures of 1250, 1500, 1750, and 2000 K. We find that the energy and excess free volume of the grain boundaries in forsterite depend significantly on the misorientation angle of the grain boundary. One of our modeled structures is compared with an high-resolution transmission electron micrograph (HRTEM) (Heinemann et al., 2005). We relate our findings to previous studies of grain boundaries in ionic materials and in metals. For small misorientation angles (up to 22.1°), grain boundary structures consist of an array of c-edge dislocations as suggested by Heinemann et al. (2005) and their energies can be readily fit with the Read-Shockley dislocation model for grain boundaries. For high misorientation angles (32.1° and 60.8�

Modeling the transport of nitrogen in an NPP-2006 reactor circuit

NASA Astrophysics Data System (ADS)

Stepanov, O. E.; Galkin, I. Yu.; Sledkov, R. M.; Melekh, S. S.; Strebnev, N. A.

2016-07-01

Efficient radiation protection of the public and personnel requires detecting an accident-initiating event quickly. Specifically, if a heat-exchange tube in a steam generator is ruptured, the 16N radioactive nitrogen isotope, which contributes to a sharp increase in the steam activity before the turbine, may serve as the signaling component. This isotope is produced in the core coolant and is transported along the circulation circuit. The aim of the present study was to model the transport of 16N in the primary and the secondary circuits of a VVER-1000 reactor facility (RF) under nominal operation conditions. KORSAR/GP and RELAP5/Mod.3.2 codes were used to perform the calculations. Computational models incorporating the major components of the primary and the secondary circuits of an NPP-2006 RF were constructed. These computational models were subjected to cross-verification, and the calculation results were compared to the experimental data on the distribution of the void fraction over the steam generator height. The models were proven to be valid. It was found that the time of nitrogen transport from the core to the heat-exchange tube leak was no longer than 1 s under RF operation at a power level of 100% N nom with all primary circuit pumps activated. The time of nitrogen transport from the leak to the γ-radiation detection unit under the same operating conditions was no longer than 9 s, and the nitrogen concentration in steam was no less than 1.4% (by mass) of its concentration at the reactor outlet. These values were obtained using conservative approaches to estimating the leak flow and the transport time, but the radioactive decay of nitrogen was not taken into account. Further research concerned with the calculation of thermohydraulic processes should be focused on modeling the transport of nitrogen under RF operation with some primary circuit pumps deactivated.

Updated stomatal flux and flux-effect models for wheat for quantifying effects of ozone on grain yield, grain mass and protein yield.

PubMed

Grünhage, Ludger; Pleijel, Håkan; Mills, Gina; Bender, Jürgen; Danielsson, Helena; Lehmann, Yvonne; Castell, Jean-Francois; Bethenod, Olivier

2012-06-01

Field measurements and open-top chamber experiments using nine current European winter wheat cultivars provided a data set that was used to revise and improve the parameterisation of a stomatal conductance model for wheat, including a revised value for maximum stomatal conductance and new functions for phenology and soil moisture. For the calculation of stomatal conductance for ozone a diffusivity ratio between O(3) and H(2)O in air of 0.663 was applied, based on a critical review of the literature. By applying the improved parameterisation for stomatal conductance, new flux-effect relationships for grain yield, grain mass and protein yield were developed for use in ozone risk assessments including effects on food security. An example of application of the flux model at the local scale in Germany shows that negative effects of ozone on wheat grain yield were likely each year and on protein yield in most years since the mid 1980s. Copyright © 2012 Elsevier Ltd. All rights reserved.

Investigation of nutrient feeding strategies in a countercurrent mixed-acid multi-staged fermentation: development of segregated-nitrogen model.

PubMed

Smith, Aaron D; Holtzapple, Mark T

2010-12-01

The MixAlco process is a biorefinery based on the production of carboxylic acids via mixed-culture fermentation. Nitrogen is essential for microbial growth and metabolism, and may exist in soluble (e.g., ammonia) or insoluble forms (e.g., cells). Understanding the dynamics of nitrogen flow in a countercurrent fermentation is necessary to develop control strategies to maximize performance. To estimate nitrogen concentration profiles in a four-stage fermentation train, a mass balance-based segregated-nitrogen model was developed, which uses separate balances for solid- and liquid-phase nitrogen with nitrogen reaction flux between phases assumed to be zero. Comparison of predictions with measured nitrogen profiles from five trains, each with a different nutrient contacting pattern, shows the segregated-nitrogen model captures basic behavior and is a reasonable tool for estimating nitrogen profiles. The segregated-nitrogen model may be used to (1) estimate optimal nitrogen loading patterns, (2) develop a reaction-based model, (3) understand influence of model inputs (e.g., operating parameters, feedstock properties, nutrient loading pattern) on the steady-state nitrogen profile, and (4) determine the direction of the nitrogen reaction flux between liquid and solid phases. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Order parameter re-mapping algorithm for 3D phase field model of grain growth using FEM

DOE PAGES

Permann, Cody J.; Tonks, Michael R.; Fromm, Bradley; ...

2016-01-14

Phase field modeling (PFM) is a well-known technique for simulating microstructural evolution. To model grain growth using PFM, typically each grain is assigned a unique non-conserved order parameter and each order parameter field is evolved in time. Traditional approaches using a one-to-one mapping of grains to order parameters present a challenge when modeling large numbers of grains due to the computational expense of using many order parameters. This problem is exacerbated when using an implicit finite element method (FEM), as the global matrix size is proportional to the number of order parameters. While previous work has developed methods to reducemore » the number of required variables and thus computational complexity and run time, none of the existing approaches can be applied for an implicit FEM implementation of PFM. Here, we present a modular, dynamic, scalable reassignment algorithm suitable for use in such a system. Polycrystal modeling with grain growth and stress require careful tracking of each grain’s position and orientation which is lost when using a reduced order parameter set. In conclusion, the method presented in this paper maintains a unique ID for each grain even after reassignment, to allow the PFM to be tightly coupled to calculations of the stress throughout the polycrystal. Implementation details and comparative results of our approach are presented.« less

Friction and Wear of Ion-Beam-Deposited Diamondlike Carbon on Chemical-Vapor-Deposited, Fine-Grain Diamond

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa; Wu, Richard L. C.; Lanter, William C.

1996-01-01

Friction and wear behavior of ion-beam-deposited diamondlike carbon (DLC) films coated on chemical-vapor-deposited (CVD), fine-grain diamond coatings were examined in ultrahigh vacuum, dry nitrogen, and humid air environments. The DLC films were produced by the direct impact of an ion beam (composed of a 3:17 mixture of Ar and CH4) at ion energies of 1500 and 700 eV and an RF power of 99 W. Sliding friction experiments were conducted with hemispherical CVD diamond pins sliding on four different carbon-base coating systems: DLC films on CVD diamond; DLC films on silicon; as-deposited, fine-grain CVD diamond; and carbon-ion-implanted, fine-grain CVD diamond on silicon. Results indicate that in ultrahigh vacuum the ion-beam-deposited DLC films on fine-grain CVD diamond (similar to the ion-implanted CVD diamond) greatly decrease both the friction and wear of fine-grain CVD diamond films and provide solid lubrication. In dry nitrogen and in humid air, ion-beam-deposited DLC films on fine-grain CVD diamond films also had a low steady-state coefficient of friction and a low wear rate. These tribological performance benefits, coupled with a wider range of coating thicknesses, led to longer endurance life and improved wear resistance for the DLC deposited on fine-grain CVD diamond in comparison to the ion-implanted diamond films. Thus, DLC deposited on fine-grain CVD diamond films can be an effective wear-resistant, lubricating coating regardless of environment.

Pesticides reduce symbiotic efficiency of nitrogen-fixing rhizobia and host plants

PubMed Central

Fox, Jennifer E.; Gulledge, Jay; Engelhaupt, Erika; Burow, Matthew E.; McLachlan, John A.

2007-01-01

Unprecedented agricultural intensification and increased crop yield will be necessary to feed the burgeoning world population, whose global food demand is projected to double in the next 50 years. Although grain production has doubled in the past four decades, largely because of the widespread use of synthetic nitrogenous fertilizers, pesticides, and irrigation promoted by the “Green Revolution,” this rate of increased agricultural output is unsustainable because of declining crop yields and environmental impacts of modern agricultural practices. The last 20 years have seen diminishing returns in crop yield in response to increased application of fertilizers, which cannot be completely explained by current ecological models. A common strategy to reduce dependence on nitrogenous fertilizers is the production of leguminous crops, which fix atmospheric nitrogen via symbiosis with nitrogen-fixing rhizobia bacteria, in rotation with nonleguminous crops. Here we show previously undescribed in vivo evidence that a subset of organochlorine pesticides, agrichemicals, and environmental contaminants induces a symbiotic phenotype of inhibited or delayed recruitment of rhizobia bacteria to host plant roots, fewer root nodules produced, lower rates of nitrogenase activity, and a reduction in overall plant yield at time of harvest. The environmental consequences of synthetic chemicals compromising symbiotic nitrogen fixation are increased dependence on synthetic nitrogenous fertilizer, reduced soil fertility, and unsustainable long-term crop yields. PMID:17548832

Introducing Overlapping Grain Boundaries in Chemical Vapor Deposited Hexagonal Boron Nitride Monolayer Films

PubMed Central

2017-01-01

We demonstrate the growth of overlapping grain boundaries in continuous, polycrystalline hexagonal boron nitride (h-BN) monolayer films via scalable catalytic chemical vapor deposition. Unlike the commonly reported atomically stitched grain boundaries, these overlapping grain boundaries do not consist of defect lines within the monolayer films but are composed of self-sealing bilayer regions of limited width. We characterize this overlapping h-BN grain boundary structure in detail by complementary (scanning) transmission electron microscopy techniques and propose a catalytic growth mechanism linked to the subsurface/bulk of the process catalyst and its boron and nitrogen solubilities. Our data suggest that the overlapping grain boundaries are comparatively resilient against deleterious pinhole formation associated with grain boundary defect lines and thus may reduce detrimental breakdown effects when polycrystalline h-BN monolayer films are used as ultrathin dielectrics, barrier layers, or separation membranes. PMID:28410557

The relationship between grain hardness, dough mixing parameters and bread-making quality in winter wheat.

PubMed

Salmanowicz, Bolesław P; Adamski, Tadeusz; Surma, Maria; Kaczmarek, Zygmunt; Karolina, Krystkowiak; Kuczyńska, Anetta; Banaszak, Zofia; Lugowska, Bogusława; Majcher, Małgorzata; Obuchowski, Wiktor

2012-01-01

The influence of grain hardness, determined by using molecular markers and physical methods (near-infrared (NIR) technique and particle size index-PSI) on dough characteristics, which in turn were determined with the use of a farinograph and reomixer, as well as bread-making properties were studied. The material covered 24 winter wheat genotypes differing in grain hardness. The field experiment was conducted at standard and increased levels of nitrogen fertilization. Results of molecular analyses were in agreement with those obtained by the use of physical methods for soft-grained lines. Some lines classified as hard (by physical methods) appeared to have the wild-type Pina and Pinb alleles, similar to soft lines. Differences in dough and bread-making properties between lines classified as hard and soft on the basis of molecular data appeared to be of less significance than the differences between lines classified as hard and soft on the basis of physical analyses of grain texture. Values of relative grain hardness at the increased nitrogen fertilization level were significantly higher. At both fertilization levels the NIR parameter determining grain hardness was significantly positively correlated with the wet gluten and sedimentation values, with most of the rheological parameters and bread yield. Values of this parameter correlated with quality characteristics in a higher degree than values of particle size index.

The Relationship Between Grain Hardness, Dough Mixing Parameters and Bread-Making Quality in Winter Wheat

PubMed Central

Salmanowicz, Bolesław P.; Adamski, Tadeusz; Surma, Maria; Kaczmarek, Zygmunt; Karolina, Krystkowiak; Kuczyńska, Anetta; Banaszak, Zofia; Ługowska, Bogusława; Majcher, Małgorzata; Obuchowski, Wiktor

2012-01-01

The influence of grain hardness, determined by using molecular markers and physical methods (near-infrared (NIR) technique and particle size index—PSI) on dough characteristics, which in turn were determined with the use of a farinograph and reomixer, as well as bread-making properties were studied. The material covered 24 winter wheat genotypes differing in grain hardness. The field experiment was conducted at standard and increased levels of nitrogen fertilization. Results of molecular analyses were in agreement with those obtained by the use of physical methods for soft-grained lines. Some lines classified as hard (by physical methods) appeared to have the wild-type Pina and Pinb alleles, similar to soft lines. Differences in dough and bread-making properties between lines classified as hard and soft on the basis of molecular data appeared to be of less significance than the differences between lines classified as hard and soft on the basis of physical analyses of grain texture. Values of relative grain hardness at the increased nitrogen fertilization level were significantly higher. At both fertilization levels the NIR parameter determining grain hardness was significantly positively correlated with the wet gluten and sedimentation values, with most of the rheological parameters and bread yield. Values of this parameter correlated with quality characteristics in a higher degree than values of particle size index. PMID:22605973

Nitrogen feedbacks increase future terrestrial ecosystem carbon uptake in an individual-based dynamic vegetation model

NASA Astrophysics Data System (ADS)

Wårlind, D.; Smith, B.; Hickler, T.; Arneth, A.

2014-11-01

Recently a considerable amount of effort has been put into quantifying how interactions of the carbon and nitrogen cycle affect future terrestrial carbon sinks. Dynamic vegetation models, representing the nitrogen cycle with varying degree of complexity, have shown diverging constraints of nitrogen dynamics on future carbon sequestration. In this study, we use LPJ-GUESS, a dynamic vegetation model employing a detailed individual- and patch-based representation of vegetation dynamics, to evaluate how population dynamics and resource competition between plant functional types, combined with nitrogen dynamics, have influenced the terrestrial carbon storage in the past and to investigate how terrestrial carbon and nitrogen dynamics might change in the future (1850 to 2100; one representative "business-as-usual" climate scenario). Single-factor model experiments of CO2 fertilisation and climate change show generally similar directions of the responses of C-N interactions, compared to the C-only version of the model as documented in previous studies using other global models. Under an RCP 8.5 scenario, nitrogen limitation suppresses potential CO2 fertilisation, reducing the cumulative net ecosystem carbon uptake between 1850 and 2100 by 61%, and soil warming-induced increase in nitrogen mineralisation reduces terrestrial carbon loss by 31%. When environmental changes are considered conjointly, carbon sequestration is limited by nitrogen dynamics up to the present. However, during the 21st century, nitrogen dynamics induce a net increase in carbon sequestration, resulting in an overall larger carbon uptake of 17% over the full period. This contrasts with previous results with other global models that have shown an 8 to 37% decrease in carbon uptake relative to modern baseline conditions. Implications for the plausibility of earlier projections of future terrestrial C dynamics based on C-only models are discussed.

Use of MODIS Vegetation Data in Dynamic SPARROW Modeling of Reactive Nitrogen Flux

NASA Astrophysics Data System (ADS)

Smith, R. A.; Brakebill, J.; Schwarz, G. E.; Nolin, A. W.; Shih, J.; Blomquist, J.; Alexander, R. B.; Macauley, M.

2012-12-01

SPARROW models are widely used to identify and quantify the sources of contaminants in watersheds and to predict their flux and concentration at specified locations downstream. Conventional SPARROW models are steady-state in form, and describe the average relationship between sources and stream conditions based on non-linear regression of long-term water quality monitoring data on spatially-referenced explanatory information. But many watershed management issues involve intra- and inter-annual changes in contaminant sources, hydrologic forcing, or other environmental conditions which cause a temporary imbalance between watershed inputs and outputs. Dynamic behavior of the system relating to changes in watershed storage and processing then becomes important. We describe the results of dynamic statistical calibration of a SPARROW model of total reactive nitrogen flux in the Potomac River Basin based on seasonal water quality and watershed explanatory data for 80 monitoring stations over the period 2000 to 2008. One challenge in dynamic modeling of reactive nitrogen is obtaining frequently-reported, spatially-detailed input data on the phenology of agricultural production and growth of other terrestrial vegetation. In this NASA-funded research, we use the Enhanced Vegetation Index (EVI) and gross primary productivity (GPP) data from the Terra Satellite-borne MODIS sensor to parameterize seasonal uptake and release of nitrogen. The spatial reference frame of the model is a 16,000-reach, 1:100,000-scale stream network, and the computational time step is seasonal. Precipitation and temperature data are from PRISM. The model describes transient storage and transport of nitrogen from multiple nonpoint sources including fertilized cropland, pasture, urban/suburban land, and atmospheric deposition. Removal of nitrogen from watershed storage to stream channels and to "permanent" sinks (deep groundwater and the atmosphere) occurs as parallel first-order processes. Point

Dynamic SPARROW Modeling of Nitrogen Flux with Climate and MODIS Vegetation Indices as Drivers

NASA Astrophysics Data System (ADS)

Smith, R. A.; Brakebill, J.; Schwarz, G.; Alexander, R. B.; Hirsch, R. M.; Nolin, A. W.; Macauley, M.; Zhang, Q.; Shih, J.; Wang, W.; Sproles, E.

2011-12-01

SPARROW models are widely used to identify and quantify the sources of contaminants in watersheds and to predict their flux and concentration at specified locations downstream. Conventional SPARROW models are statistically calibrated and describe the average relationship between sources and stream conditions based on long-term water quality monitoring data and spatially-referenced explanatory information. But many watershed management issues stem from intra- and inter-annual changes in contaminant sources, hydrologic forcing, or other environmental conditions which cause a temporary imbalance between inputs and stream water quality. Dynamic behavior of the system relating to changes in watershed storage and processing then becomes important. In this study, we describe a dynamically calibrated SPARROW model of total nitrogen flux in the Potomac River Basin based on seasonal water quality and watershed input data for 80 monitoring stations over the period 2000 to 2008. One challenge in dynamic modeling of reactive nitrogen is obtaining frequently-reported, spatially-detailed input data on the phenology of agricultural production and terrestrial vegetation. In this NASA-funded research, we use the Enhanced Vegetation Index (EVI) and gross primary productivity data from the Terra Satellite-borne MODIS sensor to parameterize seasonal uptake and release of nitrogen. The spatial reference frame of the model is a 16,000-reach, 1:100,000-scale stream network, and the computational time step is seasonal. Precipitation and temperature data are from PRISM. The model formulation allows for separate storage compartments for nonpoint sources including fertilized cropland, pasture, urban land, and atmospheric deposition. Removal of nitrogen from watershed storage to stream channels and to "permanent" sinks (deep groundwater and the atmosphere) occur as parallel first-order processes. We use the model to explore an important issue in nutrient management in the Potomac and other

Stress transmission through a model system of cohesionless elastic grains

NASA Astrophysics Data System (ADS)

Da Silva, Miguel; Rajchenbach, Jean

2000-08-01

Understanding the mechanical properties of granular materials is important for applications in civil and chemical engineering, geophysical sciences and the food industry, as well as for the control or prevention of avalanches and landslides. Unlike continuous media, granular materials lack cohesion, and cannot resist tensile stresses. Current descriptions of the mechanical properties of collections of cohesionless grains have relied either on elasto-plastic models classically used in civil engineering, or on a recent model involving hyperbolic equations. The former models suggest that collections of elastic grains submitted to a compressive load will behave elastically. Here we present the results of an experiment on a two-dimensional model system-made of discrete square cells submitted to a point load-in which the region in which the stress is confined is photoelastically visualized as a parabola. These results, which can be interpreted within a statistical framework, demonstrate that the collective response of the pile contradicts the standard elastic predictions and supports a diffusive description of stress transmission. We expect that these findings will be applicable to problems in soil mechanics, such as the behaviour of cohesionless soils or sand piles.

On the representability problem and the physical meaning of coarse-grained models

NASA Astrophysics Data System (ADS)

Wagner, Jacob W.; Dama, James F.; Durumeric, Aleksander E. P.; Voth, Gregory A.

2016-07-01

In coarse-grained (CG) models where certain fine-grained (FG, i.e., atomistic resolution) observables are not directly represented, one can nonetheless identify indirect the CG observables that capture the FG observable's dependence on CG coordinates. Often, in these cases it appears that a CG observable can be defined by analogy to an all-atom or FG observable, but the similarity is misleading and significantly undermines the interpretation of both bottom-up and top-down CG models. Such problems emerge especially clearly in the framework of the systematic bottom-up CG modeling, where a direct and transparent correspondence between FG and CG variables establishes precise conditions for consistency between CG observables and underlying FG models. Here we present and investigate these representability challenges and illustrate them via the bottom-up conceptual framework for several simple analytically tractable polymer models. The examples provide special focus on the observables of configurational internal energy, entropy, and pressure, which have been at the root of controversy in the CG literature, as well as discuss observables that would seem to be entirely missing in the CG representation but can nonetheless be correlated with CG behavior. Though we investigate these problems in the framework of systematic coarse-graining, the lessons apply to top-down CG modeling also, with crucial implications for simulation at constant pressure and surface tension and for the interpretations of structural and thermodynamic correlations for comparison to experiment.

On the representability problem and the physical meaning of coarse-grained models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wagner, Jacob W.; Dama, James F.; Durumeric, Aleksander E. P.

2016-07-28

In coarse-grained (CG) models where certain fine-grained (FG, i.e., atomistic resolution) observables are not directly represented, one can nonetheless identify indirect the CG observables that capture the FG observable’s dependence on CG coordinates. Often, in these cases it appears that a CG observable can be defined by analogy to an all-atom or FG observable, but the similarity is misleading and significantly undermines the interpretation of both bottom-up and top-down CG models. Such problems emerge especially clearly in the framework of the systematic bottom-up CG modeling, where a direct and transparent correspondence between FG and CG variables establishes precise conditions formore » consistency between CG observables and underlying FG models. Here we present and investigate these representability challenges and illustrate them via the bottom-up conceptual framework for several simple analytically tractable polymer models. The examples provide special focus on the observables of configurational internal energy, entropy, and pressure, which have been at the root of controversy in the CG literature, as well as discuss observables that would seem to be entirely missing in the CG representation but can nonetheless be correlated with CG behavior. Though we investigate these problems in the framework of systematic coarse-graining, the lessons apply to top-down CG modeling also, with crucial implications for simulation at constant pressure and surface tension and for the interpretations of structural and thermodynamic correlations for comparison to experiment.« less

Genetic and agronomic assessment of cob traits in corn under low and normal nitrogen management conditions.

PubMed

Jansen, Constantin; Zhang, Yongzhong; Liu, Hongjun; Gonzalez-Portilla, Pedro J; Lauter, Nick; Kumar, Bharath; Trucillo-Silva, Ignacio; Martin, Juan Pablo San; Lee, Michael; Simcox, Kevin; Schussler, Jeff; Dhugga, Kanwarpal; Lübberstedt, Thomas

2015-07-01

Exploring and understanding the genetic basis of cob biomass in relation to grain yield under varying nitrogen management regimes will help breeders to develop dual-purpose maize. With rising energy demands and costs for fossil fuels, alternative energy from renewable sources such as maize cobs will become competitive. Maize cobs have beneficial characteristics for utilization as feedstock including compact tissue, high cellulose content, and low ash and nitrogen content. Nitrogen is quantitatively the most important nutrient for plant growth. However, the influence of nitrogen fertilization on maize cob production is unclear. In this study, quantitative trait loci (QTL) have been analyzed for cob morphological traits such as cob weight, volume, length, diameter and cob tissue density, and grain yield under normal and low nitrogen regimes. 213 doubled-haploid lines of the intermated B73 × Mo17 (IBM) Syn10 population have been resequenced for 8575 bins, based on SNP markers. A total of 138 QTL were found for six traits across six trials using composite interval mapping with ten cofactors and empirical comparison-wise thresholds (P = 0.001). Despite moderate to high repeatabilities across trials, few QTL were consistent across trials and overall levels of explained phenotypic variance were lower than expected some of the cob trait × trial combinations (R (2) = 7.3-43.1 %). Variation for cob traits was less affected by nitrogen conditions than by grain yield. Thus, the economics of cob usage under low nitrogen regimes is promising.

An Overview of Modeling Middle Atmospheric Odd Nitrogen

NASA Technical Reports Server (NTRS)

Jackman, Charles H.; Kawa, S. Randolph; Einaudi, Franco (Technical Monitor)

2001-01-01

Odd nitrogen (N, NO, NO2, NO3, N2O5, HNO3, HO2NO2, ClONO2, and BrONO2) constituents are important components in the control of middle atmospheric ozone. Several processes lead to the production of odd nitrogen (NO(sub y)) in the middle atmosphere (stratosphere and mesosphere) including the oxidation of nitrous oxide (N2O), lightning, downflux from the thermosphere, and energetic charged particles (e.g., galactic cosmic rays, solar proton events, and energetic electron precipitation). The dominant production mechanism of NO(sub y) in the stratosphere is N2O oxidation, although other processes contribute. Mesospheric NO(sub y) is influenced by N2O oxidation, downflux from the thermosphere, and energetic charged particles. NO(sub y) is destroyed in the middle atmosphere primarily via two processes: 1) dissociation of NO to form N and O followed by N + NO yielding N2 + O to reform even nitrogen; and 2) transport to the troposphere where HNO3 can be rapidly scavenged in water droplets and rained out of the atmosphere. There are fairly significant differences among global models that predict NO(sub y). NO(sub y) has a fairly long lifetime in the stratosphere (months to years), thus disparate transport in the models probably contributes to many of these differences. Satellite and aircraft measurement provide modeling tests of the various components of NO(sub y). Although some recent reaction rate measurements have led to improvements in model/measurement agreement, significant differences do remain. This presentation will provide an overview of several proposed sources and sinks of NO(sub y) and their regions of importance. Multi-dimensional modeling results for NO(sub y) and its components with comparisons to observations will also be presented.

Gas and grain chemical composition in cold cores as predicted by the Nautilus three-phase model

NASA Astrophysics Data System (ADS)

Ruaud, Maxime; Wakelam, Valentine; Hersant, Franck

2016-07-01

We present an extended version of the two-phase gas-grain code NAUTILUS to the three-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into account the competition among reaction, diffusion and evaporation. The model predictions are confronted to ice observations in the envelope of low-mass and massive young stellar objects as well as towards background stars. Modelled gas-phase abundances are compared to species observed towards TMC-1 (CP) and L134N dark clouds. We find that our model successfully reproduces the observed ice species. It is found that the reaction-diffusion competition strongly enhances reactions with barriers and more specifically reactions with H2, which is abundant on grains. This finding highlights the importance having a good approach to determine the abundance of H2 on grains. Consequently, it is found that the major N-bearing species on grains go from NH3 to N2 and HCN when the reaction-diffusion competition is taken into account. In the gas phase and before a few 105 yr, we find that the three-phase model does not have a strong impact on the observed species compared to the two-phase model. After this time, the computed abundances dramatically decrease due to the strong accretion on dust, which is not counterbalanced by the desorption less efficient than in the two-phase model. This strongly constrains the chemical age of cold cores to be of the order of few 105 yr.

Assessing variable rate nitrogen fertilizer strategies within an extensively instrument field site using the MicroBasin model

NASA Astrophysics Data System (ADS)

Ward, N. K.; Maureira, F.; Yourek, M. A.; Brooks, E. S.; Stockle, C. O.

2014-12-01

The current use of synthetic nitrogen fertilizers in agriculture has many negative environmental and economic costs, necessitating improved nitrogen management. In the highly heterogeneous landscape of the Palouse region in eastern Washington and northern Idaho, crop nitrogen needs vary widely within a field. Site-specific nitrogen management is a promising strategy to reduce excess nitrogen lost to the environment while maintaining current yields by matching crop needs with inputs. This study used in-situ hydrologic, nutrient, and crop yield data from a heavily instrumented field site in the high precipitation zone of the wheat-producing Palouse region to assess the performance of the MicroBasin model. MicroBasin is a high-resolution watershed-scale ecohydrologic model with nutrient cycling and cropping algorithms based on the CropSyst model. Detailed soil mapping conducted at the site was used to parameterize the model and the model outputs were evaluated with observed measurements. The calibrated MicroBasin model was then used to evaluate the impact of various nitrogen management strategies on crop yield and nitrate losses. The strategies include uniform application as well as delineating the field into multiple zones of varying nitrogen fertilizer rates to optimize nitrogen use efficiency. We present how coupled modeling and in-situ data sets can inform agricultural management and policy to encourage improved nitrogen management.

A large-grain mapping approach for multiprocessor systems through data flow model. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Kim, Hwa-Soo

1991-01-01

A large-grain level mapping method is presented of numerical oriented applications onto multiprocessor systems. The method is based on the large-grain data flow representation of the input application and it assumes a general interconnection topology of the multiprocessor system. The large-grain data flow model was used because such representation best exhibits inherited parallelism in many important applications, e.g., CFD models based on partial differential equations can be presented in large-grain data flow format, very effectively. A generalized interconnection topology of the multiprocessor architecture is considered, including such architectural issues as interprocessor communication cost, with the aim to identify the 'best matching' between the application and the multiprocessor structure. The objective is to minimize the total execution time of the input algorithm running on the target system. The mapping strategy consists of the following: (1) large-grain data flow graph generation from the input application using compilation techniques; (2) data flow graph partitioning into basic computation blocks; and (3) physical mapping onto the target multiprocessor using a priority allocation scheme for the computation blocks.

A model of freezing foods with liquid nitrogen using special functions

NASA Astrophysics Data System (ADS)

Rodríguez Vega, Martín.

2014-05-01

A food freezing model is analyzed analytically. The model is based on the heat diffusion equation in the case of cylindrical shaped food frozen by liquid nitrogen; and assuming that the thermal conductivity of the cylindrical food is radially modulated. The model is solved using the Laplace transform method, the Bromwich theorem, and the residue theorem. The temperature profile in the cylindrical food is presented as an infinite series of special functions. All the required computations are performed with computer algebra software, specifically Maple. Using the numeric values of the thermal and geometric parameters for the cylindrical food, as well as the thermal parameters of the liquid nitrogen freezing system, the temporal evolution of the temperature in different regions in the interior of the cylindrical food is presented both analytically and graphically. The duration of the liquid nitrogen freezing process to achieve the specified effect on the cylindrical food is computed. The analytical results are expected to be of importance in food engineering and cooking engineering. As a future research line, the formulation and solution of freezing models with thermal memory is proposed.

Implications of a More Comprehensive Nitrogen Cycle in a Global Biogeochemical Ocean Model

NASA Astrophysics Data System (ADS)

Six, K. D.; Ilyina, T.

2016-02-01

Nitrogen plays a crucial role for nearly all living organisms in the Earth system. Changes in the marine nitrogen cycle not only alter the marine biota, but will also have an impact on the marine carbon cycle and, in turn, on climate due to the close coupling of the carbon-nitrogen cycle. The understanding of processes and controls of the marine nitrogen cycle is therefore a prerequisite to reduce uncertainties in the prediction of future climate. Nevertheless, most ocean biogeochemical components of modern Earth system models have a rather simplistic representation of marine N-cycle mainly focusing on nitrate. Here we present results of the HAMburg Ocean Carbon Cycle model (HAMOCC) as part of the MPI-ESM which was extended by a prognostic representation of ammonium and nitrite to resolve important processes of the marine N-cycle such as nitrification and anaerobic ammonium oxidation (anammox). Additionally, we updated the production of nitrous oxide, an important greenhouse gas, allowing for two sources from oxidation of ammonium (nitrification) and from reduction of nitrite (nitrifier-denitrification) at low oxygen concentrations. Besides an extended model data comparison we discuss the following aspects of the N-cycle by model means: (1) contribution of anammox to the loss of fixed nitrogen, and (2) production and emission of marine nitrous oxide.

Folding and stability of helical bundle proteins from coarse-grained models.

PubMed

Kapoor, Abhijeet; Travesset, Alex

2013-07-01

We develop a coarse-grained model where solvent is considered implicitly, electrostatics are included as short-range interactions, and side-chains are coarse-grained to a single bead. The model depends on three main parameters: hydrophobic, electrostatic, and side-chain hydrogen bond strength. The parameters are determined by considering three level of approximations and characterizing the folding for three selected proteins (training set). Nine additional proteins (containing up to 126 residues) as well as mutated versions (test set) are folded with the given parameters. In all folding simulations, the initial state is a random coil configuration. Besides the native state, some proteins fold into an additional state differing in the topology (structure of the helical bundle). We discuss the stability of the native states, and compare the dynamics of our model to all atom molecular dynamics simulations as well as some general properties on the interactions governing folding dynamics. Copyright © 2013 Wiley Periodicals, Inc.

Coarse-grained modeling of crystal growth and polymorphism of a model pharmaceutical molecule.

PubMed

Mandal, Taraknath; Marson, Ryan L; Larson, Ronald G

2016-10-04

We describe a systematic coarse-graining method to study crystallization and predict possible polymorphs of small organic molecules. In this method, a coarse-grained (CG) force field is obtained by inverse-Boltzmann iteration from the radial distribution function of atomistic simulations of the known crystal. With the force field obtained by this method, we show that CG simulations of the drug phenytoin predict growth of a crystalline slab from a melt of phenytoin, allowing determination of the fastest-growing surface, as well as giving the correct lattice parameters and crystal morphology. By applying meta-dynamics to the coarse-grained model, a new crystalline form of phenytoin (monoclinic, space group P2 1 ) was predicted which is different from the experimentally known crystal structure (orthorhombic, space group Pna2 1 ). Atomistic simulations and quantum calculations then showed the polymorph to be meta-stable at ambient temperature and pressure, and thermodynamically more stable than the conventional orthorhombic crystal at high pressure. The results suggest an efficient route to study crystal growth of small organic molecules that could also be useful for identification of possible polymorphs as well.

Systematic coarse-grained modeling of complexation between small interfering RNA and polycations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wei, Zonghui; Luijten, Erik, E-mail: luijten@northwestern.edu; Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208

All-atom molecular dynamics simulations can provide insight into the properties of polymeric gene-delivery carriers by elucidating their interactions and detailed binding patterns with nucleic acids. However, to explore nanoparticle formation through complexation of these polymers and nucleic acids and study their behavior at experimentally relevant time and length scales, a reliable coarse-grained model is needed. Here, we systematically develop such a model for the complexation of small interfering RNA (siRNA) and grafted polyethyleneimine copolymers, a promising candidate for siRNA delivery. We compare the predictions of this model with all-atom simulations and demonstrate that it is capable of reproducing detailed bindingmore » patterns, charge characteristics, and water release kinetics. Since the coarse-grained model accelerates the simulations by one to two orders of magnitude, it will make it possible to quantitatively investigate nanoparticle formation involving multiple siRNA molecules and cationic copolymers.« less

Predictive coarse-graining

NASA Astrophysics Data System (ADS)

Schöberl, Markus; Zabaras, Nicholas; Koutsourelakis, Phaedon-Stelios

2017-03-01

We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a probabilistic coarse-to-fine map. This corresponds to a directed probabilistic model where the coarse variables play the role of latent generators of the fine scale (all-atom) data. From an information-theoretic perspective, the framework proposed provides an improvement upon the relative entropy method [1] and is capable of quantifying the uncertainty due to the information loss that unavoidably takes place during the coarse-graining process. Furthermore, it can be readily extended to a fully Bayesian model where various sources of uncertainties are reflected in the posterior of the model parameters. The latter can be used to produce not only point estimates of fine-scale reconstructions or macroscopic observables, but more importantly, predictive posterior distributions on these quantities. Predictive posterior distributions reflect the confidence of the model as a function of the amount of data and the level of coarse-graining. The issues of model complexity and model selection are seamlessly addressed by employing a hierarchical prior that favors the discovery of sparse solutions, revealing the most prominent features in the coarse-grained model. A flexible and parallelizable Monte Carlo - Expectation-Maximization (MC-EM) scheme is proposed for carrying out inference and learning tasks. A comparative assessment of the proposed methodology is presented for a lattice spin system and the SPC/E water model.

Predictive coarse-graining

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schöberl, Markus, E-mail: m.schoeberl@tum.de; Zabaras, Nicholas; Department of Aerospace and Mechanical Engineering, University of Notre Dame, 365 Fitzpatrick Hall, Notre Dame, IN 46556

We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a probabilistic coarse-to-fine map. This corresponds to a directed probabilistic model where the coarse variables play the role of latent generators of the fine scale (all-atom) data. From an information-theoretic perspective, the framework proposed provides an improvement upon the relative entropy method and is capable of quantifying the uncertainty due to the information loss that unavoidably takes place during the coarse-graining process. Furthermore, it can be readily extendedmore » to a fully Bayesian model where various sources of uncertainties are reflected in the posterior of the model parameters. The latter can be used to produce not only point estimates of fine-scale reconstructions or macroscopic observables, but more importantly, predictive posterior distributions on these quantities. Predictive posterior distributions reflect the confidence of the model as a function of the amount of data and the level of coarse-graining. The issues of model complexity and model selection are seamlessly addressed by employing a hierarchical prior that favors the discovery of sparse solutions, revealing the most prominent features in the coarse-grained model. A flexible and parallelizable Monte Carlo – Expectation–Maximization (MC-EM) scheme is proposed for carrying out inference and learning tasks. A comparative assessment of the proposed methodology is presented for a lattice spin system and the SPC/E water model.« less

Integration of nitrogen dynamics into the Noah-MP land surface model v1.1 for climate and environmental predictions

NASA Astrophysics Data System (ADS)

Cai, X.; Yang, Z.-L.; Fisher, J. B.; Zhang, X.; Barlage, M.; Chen, F.

2016-01-01

Climate and terrestrial biosphere models consider nitrogen an important factor in limiting plant carbon uptake, while operational environmental models view nitrogen as the leading pollutant causing eutrophication in water bodies. The community Noah land surface model with multi-parameterization options (Noah-MP) is unique in that it is the next-generation land surface model for the Weather Research and Forecasting meteorological model and for the operational weather/climate models in the National Centers for Environmental Prediction. In this study, we add a capability to Noah-MP to simulate nitrogen dynamics by coupling the Fixation and Uptake of Nitrogen (FUN) plant model and the Soil and Water Assessment Tool (SWAT) soil nitrogen dynamics. This model development incorporates FUN's state-of-the-art concept of carbon cost theory and SWAT's strength in representing the impacts of agricultural management on the nitrogen cycle. Parameterizations for direct root and mycorrhizal-associated nitrogen uptake, leaf retranslocation, and symbiotic biological nitrogen fixation are employed from FUN, while parameterizations for nitrogen mineralization, nitrification, immobilization, volatilization, atmospheric deposition, and leaching are based on SWAT. The coupled model is then evaluated at the Kellogg Biological Station - a Long Term Ecological Research site within the US Corn Belt. Results show that the model performs well in capturing the major nitrogen state/flux variables (e.g., soil nitrate and nitrate leaching). Furthermore, the addition of nitrogen dynamics improves the modeling of net primary productivity and evapotranspiration. The model improvement is expected to advance the capability of Noah-MP to simultaneously predict weather and water quality in fully coupled Earth system models.

[Effects of nitrogen application level on soil nitrate accumulation and ammonia volatilization in high-yielding wheat field].

PubMed

Wang, Dong; Yu, Zhenwen; Yu, Wenming; Shi, Yu; Zhou, Zhongxin

2006-09-01

The study showed that during the period from sowing to pre-wintering, the soil nitrate in high-yielding wheat field moved down to deeper layers, and accumulated in the layers below 140 cm. An application rate of 96-168 kg N x hm(-2) increased the nitrate content in 0-60 cm soil layer and the wheat grain yield and its protein content, and decreased the proportion of apparent N loss to applied N and the ammonia volatilization loss from basal nitrogen. Applying 240 kg N x hm(-2) promoted the downward movement of soil nitrate and its accumulation in deeper layers, increased the proportion of apparent N loss to applied N and the ammonia volatilization loss from basal nitrogen, had no significant effect on the protein content of wheat grain, but decreased the grain yield. The appropriate application rate of nitrogen on high-yielding wheat field was 132-204 kg N x hm(-2).

Evaluation of natural materials as exogenous carbon sources for biological treatment of low carbon-to-nitrogen wastewater.

PubMed

Ramírez-Godínez, Juan; Beltrán-Hernández, Icela; Álvarez-Hernández, Alejandro; Coronel-Olivares, Claudia; Contreras-López, Elizabeth; Quezada-Cruz, Maribel; Vázquez-Rodríguez, Gabriela

2015-01-01

In the bacterial processes involved in the mitigation of nitrogen pollution, an adequately high carbon-to-nitrogen (C : N) ratio is key to sustain denitrification. We evaluated three natural materials (woodchips, barley grains, and peanut shells) as carbon sources for low C : N wastewater. The amount of organic matter released from these materials to aqueous media was evaluated, as well as their pollution swapping potential by measuring the release of total Kjeldahl nitrogen, N-NH4 (+), NO2 (-), and NO3 (-), and total phosphorous. Barley grains yielded the highest amount of organic matter, which also showed to be the most easily biodegradable. Woodchips and peanut shells released carbon rather steadily and so they would not require frequent replenishment from biological reactors. These materials produced eluates with lower concentrations of nutrients than the leachates from barley grains. However, as woodchips yielded lower amounts of suspended solids, they constitute an adequate exogenous source for the biological treatment of carbon-deficient effluents.

Evaluation of Natural Materials as Exogenous Carbon Sources for Biological Treatment of Low Carbon-to-Nitrogen Wastewater

PubMed Central

Ramírez-Godínez, Juan; Beltrán-Hernández, Icela; Álvarez-Hernández, Alejandro; Coronel-Olivares, Claudia; Contreras-López, Elizabeth; Quezada-Cruz, Maribel

2015-01-01

In the bacterial processes involved in the mitigation of nitrogen pollution, an adequately high carbon-to-nitrogen (C : N) ratio is key to sustain denitrification. We evaluated three natural materials (woodchips, barley grains, and peanut shells) as carbon sources for low C : N wastewater. The amount of organic matter released from these materials to aqueous media was evaluated, as well as their pollution swapping potential by measuring the release of total Kjeldahl nitrogen, N-NH4 +, NO2 −, and NO3 −, and total phosphorous. Barley grains yielded the highest amount of organic matter, which also showed to be the most easily biodegradable. Woodchips and peanut shells released carbon rather steadily and so they would not require frequent replenishment from biological reactors. These materials produced eluates with lower concentrations of nutrients than the leachates from barley grains. However, as woodchips yielded lower amounts of suspended solids, they constitute an adequate exogenous source for the biological treatment of carbon-deficient effluents. PMID:26495313

Dust evolution, a global view I. Nanoparticles, nascence, nitrogen and natural selection … joining the dots

NASA Astrophysics Data System (ADS)

Jones, A. P.

2016-12-01

The role and importance of nanoparticles for interstellar chemistry and beyond is explored within the framework of The Heterogeneous dust Evolution Model for Interstellar Solids (THEMIS), focusing on their active surface chemistry, the effects of nitrogen doping and the natural selection of interesting nanoparticle sub-structures. Nanoparticle-driven chemistry, and in particular the role of intrinsic epoxide-type structures, could provide a viable route to the observed gas phase OH in tenuous interstellar clouds en route to becoming molecular clouds. The aromatic-rich moieties present in asphaltenes probably provide a viable model for the structures present within aromatic-rich interstellar carbonaceous grains. The observed doping of such nanoparticle structures with nitrogen, if also prevalent in interstellar dust, could perhaps have important and observable consequences for surface chemistry and the formation of precursor pre-biotic species.

Responses of Super Rice (Oryza sativa L.) to Different Planting Methods for Grain Yield and Nitrogen-Use Efficiency in the Single Cropping Season

PubMed Central

Chen, Song; Wang, Danying; Xu, Chunmei; Ji, Chenglin; Zhang, Xiaoguo; Zhao, Xia; Zhang, Xiufu; Chauhan, Bhagirath Singh

2014-01-01

To break the yield ceiling of rice production, a super rice project was developed in 1996 to breed rice varieties with super high yield. A two-year experiment was conducted to evaluate yield and nitrogen (N)-use response of super rice to different planting methods in the single cropping season. A total of 17 rice varieties, including 13 super rice and four non-super checks (CK), were grown under three N levels [0 (N0), 150 (N150), and 225 (N225) kg ha−1] and two planting methods [transplanting (TP) and direct-seeding in wet conditions (WDS)]. Grain yield under WDS (7.69 t ha−1) was generally lower than TP (8.58 t ha−1). However, grain yield under different planting methods was affected by N rates as well as variety groups. In both years, there was no difference in grain yield between super and CK varieties at N150, irrespective of planting methods. However, grain yield difference was dramatic in japonica groups at N225, that is, there was an 11.3% and 14.1% average increase in super rice than in CK varieties in WDS and TP, respectively. This suggests that high N input contributes to narrowing the yield gap in super rice varieties, which also indicates that super rice was bred for high fertility conditions. In the japonica group, more N was accumulated in super rice than in CK at N225, but no difference was found between super and CK varieties at N0 and N150. Similar results were also found for N agronomic efficiency. The results suggest that super rice varieties have an advantage for N-use efficiency when high N is applied. The response of super rice was greater under TP than under WDS. The results suggest that the need to further improve agronomic and other management practices to achieve high yield and N-use efficiency for super rice varieties in WDS. PMID:25111805

Responses of super rice (Oryza sativa L.) to different planting methods for grain yield and nitrogen-use efficiency in the single cropping season.

PubMed

Chen, Song; Wang, Danying; Xu, Chunmei; Ji, Chenglin; Zhang, Xiaoguo; Zhao, Xia; Zhang, Xiufu; Chauhan, Bhagirath Singh

2014-01-01

To break the yield ceiling of rice production, a super rice project was developed in 1996 to breed rice varieties with super high yield. A two-year experiment was conducted to evaluate yield and nitrogen (N)-use response of super rice to different planting methods in the single cropping season. A total of 17 rice varieties, including 13 super rice and four non-super checks (CK), were grown under three N levels [0 (N0), 150 (N150), and 225 (N225) kg ha-1] and two planting methods [transplanting (TP) and direct-seeding in wet conditions (WDS)]. Grain yield under WDS (7.69 t ha-1) was generally lower than TP (8.58 t ha-1). However, grain yield under different planting methods was affected by N rates as well as variety groups. In both years, there was no difference in grain yield between super and CK varieties at N150, irrespective of planting methods. However, grain yield difference was dramatic in japonica groups at N225, that is, there was an 11.3% and 14.1% average increase in super rice than in CK varieties in WDS and TP, respectively. This suggests that high N input contributes to narrowing the yield gap in super rice varieties, which also indicates that super rice was bred for high fertility conditions. In the japonica group, more N was accumulated in super rice than in CK at N225, but no difference was found between super and CK varieties at N0 and N150. Similar results were also found for N agronomic efficiency. The results suggest that super rice varieties have an advantage for N-use efficiency when high N is applied. The response of super rice was greater under TP than under WDS. The results suggest that the need to further improve agronomic and other management practices to achieve high yield and N-use efficiency for super rice varieties in WDS.

Modelling nitrous oxide emissions from mown-grass and grain-cropping systems: Testing and sensitivity analysis of DailyDayCent using high frequency measurements.

PubMed

Senapati, Nimai; Chabbi, Abad; Giostri, André Faé; Yeluripati, Jagadeesh B; Smith, Pete

2016-12-01

The DailyDayCent biogeochemical model was used to simulate nitrous oxide (N 2 O) emissions from two contrasting agro-ecosystems viz. a mown-grassland and a grain-cropping system in France. Model performance was tested using high frequency measurements over three years; additionally a local sensitivity analysis was performed. Annual N 2 O emissions of 1.97 and 1.24kgNha -1 year -1 were simulated from mown-grassland and grain-cropland, respectively. Measured and simulated water filled pore space (r=0.86, ME=-2.5%) and soil temperature (r=0.96, ME=-0.63°C) at 10cm soil depth matched well in mown-grassland. The model predicted cumulative hay and crop production effectively. The model simulated soil mineral nitrogen (N) concentrations, particularly ammonium (NH 4 + ), reasonably, but the model significantly underestimated soil nitrate (NO 3 - ) concentration under both systems. In general, the model effectively simulated the dynamics and the magnitude of daily N 2 O flux over the whole experimental period in grain-cropland (r=0.16, ME=-0.81gNha -1 day -1 ), with reasonable agreement between measured and modelled N 2 O fluxes for the mown-grassland (r=0.63, ME=-0.65gNha -1 day -1 ). Our results indicate that DailyDayCent has potential for use as a tool for predicting overall N 2 O emissions in the study region. However, in-depth analysis shows some systematic discrepancies between measured and simulated N 2 O fluxes on a daily basis. The current exercise suggests that the DailyDayCent may need improvement, particularly the sub-module responsible for N transformations, for better simulating soil mineral N, especially soil NO 3 - concentration, and N 2 O flux on a daily basis. The sensitivity analysis shows that many factors such as climate change, N-fertilizer use, input uncertainty and parameter value could influence the simulation of N 2 O emissions. Sensitivity estimation also helped to identify critical parameters, which need careful estimation or site

Modelling Nitrogen Cycling in a Mariculture Ecosystem as a Tool to Evaluate its Outflow

NASA Astrophysics Data System (ADS)

Lefebvre, S.; Bacher, C.; Meuret, A.; Hussenot, J.

2001-03-01

A model was constructed to describe an intensive mariculture ecosystem growing sea bass ( Dicentrarchus labrax), located in the salt marshes of the Fiers d'Ars Bay on the French Atlantic coast, in order to assess nitrogen cycling within the system and nitrogen outflow from the system. The land-based system was separated into three main compartments: a seawater reservoir, fish ponds and a lagoon (sedimentation pond). Three submodels were built for simulation purposes: (1) a hydrological submodel which simulated water exchange; (2) a fish growth and excretion bioenergetic submodel; and (3) a nitrogen compound transformation and loss submodel (i.e. ammonification, nitrification and assimilation processes). A two-year sampling period of nitrogen water quality concentrations and fish growth was used to validate the model. The model fitted the observations of dissolved nitrogen components, fish growth and water fluxes on a daily basis in all the compartments. The dissolved inorganic nitrogen ranged widely and over time from 0·5 to 9 g N m -3within the system, depending on seawater supply and water temperature, without affecting fish growth. Fish feed was the most important input of nitrogen into the system. The mean average input of nitrogen in the feed was 205 kg N day -1, of which 19% was retained by fish, 4% accumulated in the sediment and 61% flowed from the system as dissolved components. The farm represented about 25% of the total dissolved nitrogen export from the bay, although the farm surface area was 100 times smaller than that of the bay.

A coarse-grained model for DNA origami.

PubMed

Reshetnikov, Roman V; Stolyarova, Anastasia V; Zalevsky, Arthur O; Panteleev, Dmitry Y; Pavlova, Galina V; Klinov, Dmitry V; Golovin, Andrey V; Protopopova, Anna D

2018-02-16

Modeling tools provide a valuable support for DNA origami design. However, current solutions have limited application for conformational analysis of the designs. In this work we present a tool for a thorough study of DNA origami structure and dynamics. The tool is based on a novel coarse-grained model dedicated to geometry optimization and conformational analysis of DNA origami. We explored the ability of the model to predict dynamic behavior, global shapes, and fine details of two single-layer systems designed in hexagonal and square lattices using atomic force microscopy, Förster resonance energy transfer spectroscopy, and all-atom molecular dynamic simulations for validation of the results. We also examined the performance of the model for multilayer systems by simulation of DNA origami with published cryo-electron microscopy and atomic force microscopy structures. A good agreement between the simulated and experimental data makes the model suitable for conformational analysis of DNA origami objects. The tool is available at http://vsb.fbb.msu.ru/cosm as a web-service and as a standalone version.

A coarse-grained model for DNA origami

PubMed Central

Stolyarova, Anastasia V; Zalevsky, Arthur O; Panteleev, Dmitry Y; Pavlova, Galina V; Klinov, Dmitry V; Golovin, Andrey V; Protopopova, Anna D

2018-01-01

Abstract Modeling tools provide a valuable support for DNA origami design. However, current solutions have limited application for conformational analysis of the designs. In this work we present a tool for a thorough study of DNA origami structure and dynamics. The tool is based on a novel coarse-grained model dedicated to geometry optimization and conformational analysis of DNA origami. We explored the ability of the model to predict dynamic behavior, global shapes, and fine details of two single-layer systems designed in hexagonal and square lattices using atomic force microscopy, Förster resonance energy transfer spectroscopy, and all-atom molecular dynamic simulations for validation of the results. We also examined the performance of the model for multilayer systems by simulation of DNA origami with published cryo-electron microscopy and atomic force microscopy structures. A good agreement between the simulated and experimental data makes the model suitable for conformational analysis of DNA origami objects. The tool is available at http://vsb.fbb.msu.ru/cosm as a web-service and as a standalone version. PMID:29267876

Biological role in the transformation of platinum-group mineral grains

NASA Astrophysics Data System (ADS)

Reith, Frank; Zammit, Carla M.; Shar, Sahar S.; Etschmann, Barbara; Bottrill, Ralph; Southam, Gordon; Ta, Christine; Kilburn, Matthew; Oberthür, Thomas; Ball, Andrew S.; Brugger, Joël

2016-04-01

Platinum-group elements are strategically important metals. Finding new deposits is becoming increasingly difficult owing to our limited understanding of the processes that affect their mobility in surface environments. Microorganisms have been shown to promote the mobility of metals around ore deposits. Here we show that microorganisms influence the mobility of platinum-group elements in mineral grains collected from Brazil, Australia and Colombia. Scanning electron microscopy showed biofilms covering the platinum-group mineral grains. The biofilms contained abundant platinum-group element nanoparticles and microcrystalline aggregates, and were dominated by Proteobacteria, many of which were closely related to known metal-resistant species. Some platinum-group mineral grains contained carbon, nitrogen, sulfur, selenium and iodine, suggesting the grains may be biogenic in origin. Molecular analyses show that Brazilian platinum-palladium grains hosted specific bacterial communities, which were different in composition from communities associated with gold grains, or communities in surrounding soils and sediments. Nano-phase metallic platinum accumulated when a metallophillic bacterium was incubated with a percolating platinum-containing medium, suggesting that biofilms can cause the precipitation of mobile platinum complexes. We conclude that biofilms are capable of forming or transforming platinum-group mineral grains, and may play an important role for platinum-group element dispersion and re-concentration in surface environments.

Interstellar grains

NASA Technical Reports Server (NTRS)

Snow, T. P.

1986-01-01

There are few aspects of interstellar grains that can be unambiguously defined. Very little can be said that is independent of models or presuppositions; hence issues are raised and questions categorized, rather than providing definitive answers. The questions are issues fall into three general areas; the general physical and chemical nature of the grains; the processes by which they are formed and destroyed; and future observational approaches.

Mechanism of secondary recrystallization of Goss grains in grain-oriented electrical steel

NASA Astrophysics Data System (ADS)

Hayakawa, Yasuyuki

2017-12-01

Since its invention by Goss in 1934, grain-oriented (GO) electrical steel has been widely used as a core material in transformers. GO exhibits a grain size of over several millimeters attained by secondary recrystallization during high-temperature final batch annealing. In addition to the unusually large grain size, the crystal direction in the rolling direction is aligned with <001>, which is the easy magnetization axis of α-iron. Secondary recrystallization is the phenomenon in which a certain very small number of {110}<001> (Goss) grains grow selectively (about one in 106 primary grains) at the expense of many other primary recrystallized grains. The question of why the Goss orientation is exclusively selected during secondary recrystallization has long been a main research subject in this field. The general criterion for secondary recrystallization is a small and uniform primary grain size, which is achieved through the inhibition of normal grain growth by fine precipitates called inhibitors. This paper describes several conceivable mechanisms of secondary recrystallization of Goss grains mainly based on the selective growth model.

Mechanism of secondary recrystallization of Goss grains in grain-oriented electrical steel

PubMed Central

Hayakawa, Yasuyuki

2017-01-01

Abstract Since its invention by Goss in 1934, grain-oriented (GO) electrical steel has been widely used as a core material in transformers. GO exhibits a grain size of over several millimeters attained by secondary recrystallization during high-temperature final batch annealing. In addition to the unusually large grain size, the crystal direction in the rolling direction is aligned with <001>, which is the easy magnetization axis of α-iron. Secondary recrystallization is the phenomenon in which a certain very small number of {110}<001> (Goss) grains grow selectively (about one in 106 primary grains) at the expense of many other primary recrystallized grains. The question of why the Goss orientation is exclusively selected during secondary recrystallization has long been a main research subject in this field. The general criterion for secondary recrystallization is a small and uniform primary grain size, which is achieved through the inhibition of normal grain growth by fine precipitates called inhibitors. This paper describes several conceivable mechanisms of secondary recrystallization of Goss grains mainly based on the selective growth model. PMID:28804524

Mechanism of secondary recrystallization of Goss grains in grain-oriented electrical steel.

PubMed

Hayakawa, Yasuyuki

2017-01-01

Since its invention by Goss in 1934, grain-oriented (GO) electrical steel has been widely used as a core material in transformers. GO exhibits a grain size of over several millimeters attained by secondary recrystallization during high-temperature final batch annealing. In addition to the unusually large grain size, the crystal direction in the rolling direction is aligned with <001>, which is the easy magnetization axis of α-iron. Secondary recrystallization is the phenomenon in which a certain very small number of {110}<001> (Goss) grains grow selectively (about one in 10 6 primary grains) at the expense of many other primary recrystallized grains. The question of why the Goss orientation is exclusively selected during secondary recrystallization has long been a main research subject in this field. The general criterion for secondary recrystallization is a small and uniform primary grain size, which is achieved through the inhibition of normal grain growth by fine precipitates called inhibitors. This paper describes several conceivable mechanisms of secondary recrystallization of Goss grains mainly based on the selective growth model.

Canopy Chlorophyll Density Based Index for Estimating Nitrogen Status and Predicting Grain Yield in Rice

PubMed Central

Liu, Xiaojun; Zhang, Ke; Zhang, Zeyu; Cao, Qiang; Lv, Zunfu; Yuan, Zhaofeng; Tian, Yongchao; Cao, Weixing; Zhu, Yan

2017-01-01

Canopy chlorophyll density (Chl) has a pivotal role in diagnosing crop growth and nutrition status. The purpose of this study was to develop Chl based models for estimating N status and predicting grain yield of rice (Oryza sativa L.) with Leaf area index (LAI) and Chlorophyll concentration of the upper leaves. Six field experiments were conducted in Jiangsu Province of East China during 2007, 2008, 2009, 2013, and 2014. Different N rates were applied to generate contrasting conditions of N availability in six Japonica cultivars (9915, 27123, Wuxiangjing 14, Wuyunjing 19, Yongyou 8, and Wuyunjing 24) and two Indica cultivars (Liangyoupei 9, YLiangyou 1). The SPAD values of the four uppermost leaves and LAI were measured from tillering to flowering growth stages. Two N indicators, leaf N accumulation (LNA) and plant N accumulation (PNA) were measured. The LAI estimated by LAI-2000 and LI-3050C were compared and calibrated with a conversion equation. A linear regression analysis showed significant relationships between Chl value and N indicators, the equations were as follows: PNA = (0.092 × Chl) − 1.179 (R2 = 0.94, P < 0.001, relative root mean square error (RRMSE) = 0.196), LNA = (0.052 × Chl) − 0.269 (R2 = 0.93, P < 0.001, RRMSE = 0.185). Standardized method was used to quantity the correlation between Chl value and grain yield, normalized yield = (0.601 × normalized Chl) + 0.400 (R2 = 0.81, P < 0.001, RRMSE = 0.078). Independent experimental data also validated the use of Chl value to accurately estimate rice N status and predict grain yield. PMID:29163568

Parameterizing the Morse Potential for Coarse-Grained Modeling of Blood Plasma

PubMed Central

Zhang, Na; Zhang, Peng; Kang, Wei; Bluestein, Danny; Deng, Yuefan

2014-01-01

Multiscale simulations of fluids such as blood represent a major computational challenge of coupling the disparate spatiotemporal scales between molecular and macroscopic transport phenomena characterizing such complex fluids. In this paper, a coarse-grained (CG) particle model is developed for simulating blood flow by modifying the Morse potential, traditionally used in Molecular Dynamics for modeling vibrating structures. The modified Morse potential is parameterized with effective mass scales for reproducing blood viscous flow properties, including density, pressure, viscosity, compressibility and characteristic flow dynamics of human blood plasma fluid. The parameterization follows a standard inverse-problem approach in which the optimal micro parameters are systematically searched, by gradually decoupling loosely correlated parameter spaces, to match the macro physical quantities of viscous blood flow. The predictions of this particle based multiscale model compare favorably to classic viscous flow solutions such as Counter-Poiseuille and Couette flows. It demonstrates that such coarse grained particle model can be applied to replicate the dynamics of viscous blood flow, with the advantage of bridging the gap between macroscopic flow scales and the cellular scales characterizing blood flow that continuum based models fail to handle adequately. PMID:24910470

Organic Wheat Farming Improves Grain Zinc Concentration

PubMed Central

Helfenstein, Julian; Müller, Isabel; Grüter, Roman; Bhullar, Gurbir; Mandloi, Lokendra; Papritz, Andreas; Siegrist, Michael; Schulin, Rainer; Frossard, Emmanuel

2016-01-01

Zinc (Zn) nutrition is of key relevance in India, as a large fraction of the population suffers from Zn malnutrition and many soils contain little plant available Zn. In this study we compared organic and conventional wheat cropping systems with respect to DTPA (diethylene triamine pentaacetic acid)-extractable Zn as a proxy for plant available Zn, yield, and grain Zn concentration. We analyzed soil and wheat grain samples from 30 organic and 30 conventional farms in Madhya Pradesh (central India), and conducted farmer interviews to elucidate sociological and management variables. Total and DTPA-extractable soil Zn concentrations and grain yield (3400 kg ha-1) did not differ between the two farming systems, but with 32 and 28 mg kg-1 respectively, grain Zn concentrations were higher on organic than conventional farms (t = -2.2, p = 0.03). Furthermore, multiple linear regression analyses revealed that (a) total soil zinc and sulfur concentrations were the best predictors of DTPA-extractable soil Zn, (b) Olsen phosphate taken as a proxy for available soil phosphorus, exchangeable soil potassium, harvest date, training of farmers in nutrient management, and soil silt content were the best predictors of yield, and (c) yield, Olsen phosphate, grain nitrogen, farmyard manure availability, and the type of cropping system were the best predictors of grain Zn concentration. Results suggested that organic wheat contained more Zn despite same yield level due to higher nutrient efficiency. Higher nutrient efficiency was also seen in organic wheat for P, N and S. The study thus suggests that appropriate farm management can lead to competitive yield and improved Zn concentration in wheat grains on organic farms. PMID:27537548

Organic Wheat Farming Improves Grain Zinc Concentration.

PubMed

Helfenstein, Julian; Müller, Isabel; Grüter, Roman; Bhullar, Gurbir; Mandloi, Lokendra; Papritz, Andreas; Siegrist, Michael; Schulin, Rainer; Frossard, Emmanuel

2016-01-01

Zinc (Zn) nutrition is of key relevance in India, as a large fraction of the population suffers from Zn malnutrition and many soils contain little plant available Zn. In this study we compared organic and conventional wheat cropping systems with respect to DTPA (diethylene triamine pentaacetic acid)-extractable Zn as a proxy for plant available Zn, yield, and grain Zn concentration. We analyzed soil and wheat grain samples from 30 organic and 30 conventional farms in Madhya Pradesh (central India), and conducted farmer interviews to elucidate sociological and management variables. Total and DTPA-extractable soil Zn concentrations and grain yield (3400 kg ha-1) did not differ between the two farming systems, but with 32 and 28 mg kg-1 respectively, grain Zn concentrations were higher on organic than conventional farms (t = -2.2, p = 0.03). Furthermore, multiple linear regression analyses revealed that (a) total soil zinc and sulfur concentrations were the best predictors of DTPA-extractable soil Zn, (b) Olsen phosphate taken as a proxy for available soil phosphorus, exchangeable soil potassium, harvest date, training of farmers in nutrient management, and soil silt content were the best predictors of yield, and (c) yield, Olsen phosphate, grain nitrogen, farmyard manure availability, and the type of cropping system were the best predictors of grain Zn concentration. Results suggested that organic wheat contained more Zn despite same yield level due to higher nutrient efficiency. Higher nutrient efficiency was also seen in organic wheat for P, N and S. The study thus suggests that appropriate farm management can lead to competitive yield and improved Zn concentration in wheat grains on organic farms.

A diffuse interface model of grain boundary faceting

NASA Astrophysics Data System (ADS)

Abdeljawad, Fadi; Medlin, Douglas; Zimmerman, Jonathan; Hattar, Khalid; Foiles, Stephen

Incorporating anisotropy into thermodynamic treatments of interfaces dates back to over a century ago. For a given orientation of two abutting grains in a pure metal, depressions in the grain boundary (GB) energy may exist as a function of GB inclination, defined by the plane normal. Therefore, an initially flat GB may facet resulting in a hill-and-valley structure. Herein, we present a diffuse interface model of GB faceting that is capable of capturing anisotropic GB energies and mobilities, and accounting for the excess energy due to facet junctions and their non-local interactions. The hallmark of our approach is the ability to independently examine the role of each of the interface properties on the faceting behavior. As a demonstration, we consider the Σ 5 < 001 > tilt GB in iron, where faceting along the { 310 } and { 210 } planes was experimentally observed. Linear stability analysis and numerical examples highlight the role of junction energy and associated non-local interactions on the resulting facet length scales. On the whole, our modeling approach provides a general framework to examine the spatio-temporal evolution of highly anisotropic GBs in polycrystalline metals. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Supplying materials needed for grain growth characterizations of nano-grained UO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mo, Kun; Miao, Yinbin; Yun, Di

2015-09-30

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructuremore » based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2. The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.« less

Integration of nitrogen dynamics into the Noah-MP land surface model v1.1 for climate and environmental predictions

DOE PAGES

Cai, X.; Yang, Z. -L.; Fisher, J. B.; ...

2016-01-15

Climate and terrestrial biosphere models consider nitrogen an important factor in limiting plant carbon uptake, while operational environmental models view nitrogen as the leading pollutant causing eutrophication in water bodies. The community Noah land surface model with multi-parameterization options (Noah-MP) is unique in that it is the next-generation land surface model for the Weather Research and Forecasting meteorological model and for the operational weather/climate models in the National Centers for Environmental Prediction. Here in this study, we add a capability to Noah-MP to simulate nitrogen dynamics by coupling the Fixation and Uptake of Nitrogen (FUN) plant model and the Soilmore » and Water Assessment Tool (SWAT) soil nitrogen dynamics. This model development incorporates FUN's state-of-the-art concept of carbon cost theory and SWAT's strength in representing the impacts of agricultural management on the nitrogen cycle. Parameterizations for direct root and mycorrhizal-associated nitrogen uptake, leaf retranslocation, and symbiotic biological nitrogen fixation are employed from FUN, while parameterizations for nitrogen mineralization, nitrification, immobilization, volatilization, atmospheric deposition, and leaching are based on SWAT. The coupled model is then evaluated at the Kellogg Biological Station – a Long Term Ecological Research site within the US Corn Belt. Results show that the model performs well in capturing the major nitrogen state/flux variables (e.g., soil nitrate and nitrate leaching). Furthermore, the addition of nitrogen dynamics improves the modeling of net primary productivity and evapotranspiration. The model improvement is expected to advance the capability of Noah-MP to simultaneously predict weather and water quality in fully coupled Earth system models.« less

Integration of nitrogen dynamics into the Noah-MP land surface model v1.1 for climate and environmental predictions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cai, X.; Yang, Z. -L.; Fisher, J. B.

Climate and terrestrial biosphere models consider nitrogen an important factor in limiting plant carbon uptake, while operational environmental models view nitrogen as the leading pollutant causing eutrophication in water bodies. The community Noah land surface model with multi-parameterization options (Noah-MP) is unique in that it is the next-generation land surface model for the Weather Research and Forecasting meteorological model and for the operational weather/climate models in the National Centers for Environmental Prediction. Here in this study, we add a capability to Noah-MP to simulate nitrogen dynamics by coupling the Fixation and Uptake of Nitrogen (FUN) plant model and the Soilmore » and Water Assessment Tool (SWAT) soil nitrogen dynamics. This model development incorporates FUN's state-of-the-art concept of carbon cost theory and SWAT's strength in representing the impacts of agricultural management on the nitrogen cycle. Parameterizations for direct root and mycorrhizal-associated nitrogen uptake, leaf retranslocation, and symbiotic biological nitrogen fixation are employed from FUN, while parameterizations for nitrogen mineralization, nitrification, immobilization, volatilization, atmospheric deposition, and leaching are based on SWAT. The coupled model is then evaluated at the Kellogg Biological Station – a Long Term Ecological Research site within the US Corn Belt. Results show that the model performs well in capturing the major nitrogen state/flux variables (e.g., soil nitrate and nitrate leaching). Furthermore, the addition of nitrogen dynamics improves the modeling of net primary productivity and evapotranspiration. The model improvement is expected to advance the capability of Noah-MP to simultaneously predict weather and water quality in fully coupled Earth system models.« less

Advanced modeling of nitrogen oxide emissions in circulating fluidized bed combustors: Parametric study of coal combustion and nitrogen compound chemistries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kilpinen, P.; Kallio, S.; Hupa, M.

1999-07-01

This paper describes work-in-progress aimed at developing an emission model for circulating fluidized bed combustors using detailed homogeneous and heterogeneous chemical kinetics. The main emphasis is on nitrogen oxides (NO{sub x}, N{sub 2}O) but also unburned gases (CO, C{sub x}H{sub y}) and sulfur dioxide (SO{sub 2}) will be investigated in the long run. The hydrodynamics is described by a 1.5-dimensional model where the riser is divided into three regions: a dense bubbling bed at the bottom, a vigorously mixed splash zone, and a transport zone. The two latter zones are horizontally split into a core region and an annular region.more » The solids circulation rate is calculated from the known solids inventory and the pressure and mass balances over the entire circulation loop. The solids are divided into classes according to size and type or particle. The model assumes instantaneous fuel devolatilization at the bottom and an even distribution of volatiles in the suspension phase of the dense bed. For addition of secondary air, a complete penetration and an instantaneous mixing with the combustor gases in the core region is assumed. The temperature distribution is assumed to be known, and no energy balance is solved. A comprehensive kinetic scheme of about 300 elementary gas-phase reactions is used to describe the homogeneous oxidation of the volatiles including both hydrocarbon and volatile-nitrogen components (NH{sub 3}, HCN). Heterogeneous char combustion to CO and CO{sub 2}, and char-nitrogen conversion to NO, N{sub 2}O, and N{sub 2} are described by a single particle model that includes 15 reaction steps given in the form of 6 net reaction paths. In the paper, the model is briefly described. A special emphasis is put on the evaluation of chemistry submodels. Modeling results on nitrogen oxides' formation are compared with measured concentration profiles in a 12 MW CFBC riser from literature. The importance of accurate chemistry description on predictions is

PEATBOG: a biogeochemical model for analyzing coupled carbon and nitrogen dynamics in northern peatlands

NASA Astrophysics Data System (ADS)

Wu, Y.; Blodau, C.

2013-08-01

Elevated nitrogen deposition and climate change alter the vegetation communities and carbon (C) and nitrogen (N) cycling in peatlands. To address this issue we developed a new process-oriented biogeochemical model (PEATBOG) for analyzing coupled carbon and nitrogen dynamics in northern peatlands. The model consists of four submodels, which simulate: (1) daily water table depth and depth profiles of soil moisture, temperature and oxygen levels; (2) competition among three plants functional types (PFTs), production and litter production of plants; (3) decomposition of peat; and (4) production, consumption, diffusion and export of dissolved C and N species in soil water. The model is novel in the integration of the C and N cycles, the explicit spatial resolution belowground, the consistent conceptualization of movement of water and solutes, the incorporation of stoichiometric controls on elemental fluxes and a consistent conceptualization of C and N reactivity in vegetation and soil organic matter. The model was evaluated for the Mer Bleue Bog, near Ottawa, Ontario, with regards to simulation of soil moisture and temperature and the most important processes in the C and N cycles. Model sensitivity was tested for nitrogen input, precipitation, and temperature, and the choices of the most uncertain parameters were justified. A simulation of nitrogen deposition over 40 yr demonstrates the advantages of the PEATBOG model in tracking biogeochemical effects and vegetation change in the ecosystem.

PEATBOG: a biogeochemical model for analyzing coupled carbon and nitrogen dynamics in northern peatlands

NASA Astrophysics Data System (ADS)

Wu, Y.; Blodau, C.

2013-03-01

Elevated nitrogen deposition and climate change alter the vegetation communities and carbon (C) and nitrogen (N) cycling in peatlands. To address this issue we developed a new process-oriented biogeochemical model (PEATBOG) for analyzing coupled carbon and nitrogen dynamics in northern peatlands. The model consists of four submodels, which simulate: (1) daily water table depth and depth profiles of soil moisture, temperature and oxygen levels; (2) competition among three plants functional types (PFTs), production and litter production of plants; (3) decomposition of peat; and (4) production, consumption, diffusion and export of dissolved C and N species in soil water. The model is novel in the integration of the C and N cycles, the explicit spatial resolution belowground, the consistent conceptualization of movement of water and solutes, the incorporation of stoichiometric controls on elemental fluxes and a consistent conceptualization of C and N reactivity in vegetation and soil organic matter. The model was evaluated for the Mer Bleue Bog, near Ottawa, Ontario, with regards to simulation of soil moisture and temperature and the most important processes in the C and N cycles. Model sensitivity was tested for nitrogen input, precipitation, and temperature, and the choices of the most uncertain parameters were justified. A simulation of nitrogen deposition over 40 yr demonstrates the advantages of the PEATBOG model in tracking biogeochemical effects and vegetation change in the ecosystem.

Food Prices and Climate Extremes: A Model of Global Grain Price Variability with Storage

NASA Astrophysics Data System (ADS)

Otto, C.; Schewe, J.; Frieler, K.

2015-12-01

Extreme climate events such as droughts, floods, or heat waves affect agricultural production in major cropping regions and therefore impact the world market prices of staple crops. In the last decade, crop prices exhibited two very prominent price peaks in 2007-2008 and 2010-2011, threatening food security especially for poorer countries that are net importers of grain. There is evidence that these spikes in grain prices were at least partly triggered by actual supply shortages and the expectation of bad harvests. However, the response of the market to supply shocks is nonlinear and depends on complex and interlinked processes such as warehousing, speculation, and trade policies. Quantifying the contributions of such different factors to short-term price variability remains difficult, not least because many existing models ignore the role of storage which becomes important on short timescales. This in turn impedes the assessment of future climate change impacts on food prices. Here, we present a simple model of annual world grain prices that integrates grain stocks into the supply and demand functions. This firstly allows us to model explicitly the effect of storage strategies on world market price, and thus, for the first time, to quantify the potential contribution of trade policies to price variability in a simple global framework. Driven only by reported production and by long--term demand trends of the past ca. 40 years, the model reproduces observed variations in both the global storage volume and price of wheat. We demonstrate how recent price peaks can be reproduced by accounting for documented changes in storage strategies and trade policies, contrasting and complementing previous explanations based on different mechanisms such as speculation. Secondly, we show how the integration of storage allows long-term projections of grain price variability under climate change, based on existing crop yield scenarios.

Effect of nitrogen fertilisation on the amino acid digestibility of different triticale genotypes in caecectomised laying hens.

PubMed

Siegert, Wolfgang; Boguhn, Jeannette; Maurer, Hans Peter; Weiss, Jochen; Zuber, Tobias; Möhring, Jens; Rodehutscord, Markus

2017-01-01

The influence of nitrogen fertilisation and genotype on the amino acid (AA) digestibility of triticale grain was investigated in caecectomised laying hens. Three genotypes, Grenado, EAW6002 and Lasko, were cultivated with and without nitrogen fertilisation at the end of the heading stage. The six triticale variants as well as a basal diet were each used to feed seven laying hens in a 7 × 7 Latin square design. Nitrogen fertilisation influenced the digestibility of Cys, Glu, Phe and Ser in some triticale genotypes and reduced Ala, Ile, Lys, Met and Val digestibility in all genotypes (P < 0.05). Nitrogen fertilisation increased the concentration of all AAs in the grain. Consequently, the concentration of digestible AAs in the grains was increased for most AAs upon nitrogen fertilisation. Overall, Lys had the lowest digestibility, whereas that of Glu and Pro was the highest. For the triticale genotypes, the level of AA digestibility was highest for EAW6002 followed by Lasko and Grenado, with significant differences (P < 0.05) between genotypes for some but not all AAs. The results indicated that the accuracy of the digestible AA supply for hen feeding might benefit from considering fertilisation and genotype-specific digestibility data in feed formulation. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

Modeling the effect of neighboring grains on twin growth in HCP polycrystals

DOE PAGES

Kumar, M. Arul; Beyerlein, I. J.; Lebensohn, R. A.; ...

2017-08-04

In this paper, we study the dependence of neighboring grain orientation on the local stress state around a deformation twin in a hexagonal close packed (HCP) crystal and its effects on the resistance against twin thickening. We use a recently developed, full-field elasto-visco-plastic formulation based on fast Fourier transforms that accounts for the twinning shear transformation imposed by the twin lamella. The study is applied to Mg, Zr and Ti, since these HCP metals tend to deform by activation of different types of slip modes. The analysis shows that the local stress along the twin boundary are strongly controlled bymore » the relative orientation of the easiest deformation modes in the neighboring grain with respect to the twin lamella in the parent grain. A geometric expression that captures this parent-neighbor relationship is proposed and incorporated into a larger scale, mean-field visco-plastic self-consistent model to simulate the role of neighboring grain orientation on twin thickening. We demonstrate that the approach improves the prediction of twin area fraction distribution when compared with experimental observations.« less

Modeling the effect of neighboring grains on twin growth in HCP polycrystals

NASA Astrophysics Data System (ADS)

Kumar, M. Arul; Beyerlein, I. J.; Lebensohn, R. A.; Tomé, C. N.

2017-09-01

In this paper, we study the dependence of neighboring grain orientation on the local stress state around a deformation twin in a hexagonal close packed (HCP) crystal and its effects on the resistance against twin thickening. We use a recently developed, full-field elasto-visco-plastic formulation based on fast Fourier transforms that account for the twinning shear transformation imposed by the twin lamella. The study is applied to Mg, Zr and Ti, since these HCP metals tend to deform by activation of different types of slip modes. The analysis shows that the local stress along the twin boundary are strongly controlled by the relative orientation of the easiest deformation modes in the neighboring grain with respect to the twin lamella in the parent grain. A geometric expression that captures this parent-neighbor relationship is proposed and incorporated into a larger scale, mean-field visco-plastic self-consistent model to simulate the role of neighboring grain orientation on twin thickening. We demonstrate that the approach improves the prediction of twin area fraction distribution when compared with experimental observations.

A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

NASA Astrophysics Data System (ADS)

Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

2018-05-01

The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

PubMed

Shen, Lin; Yang, Weitao

2016-04-12

We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

Terrestrial nitrogen cycling in Earth system models revisited

USGS Publications Warehouse

Stocker, Benjamin D; Prentice, I. Colin; Cornell, Sarah; Davies-Barnard, T; Finzi, Adrien; Franklin, Oskar; Janssens, Ivan; Larmola, Tuula; Manzoni, Stefano; Näsholm, Torgny; Raven, John; Rebel, Karin; Reed, Sasha C.; Vicca, Sara; Wiltshire, Andy; Zaehle, Sönke

2016-01-01

Understanding the degree to which nitrogen (N) availability limits land carbon (C) uptake under global environmental change represents an unresolved challenge. First-generation ‘C-only’vegetation models, lacking explicit representations of N cycling,projected a substantial and increasing land C sink under rising atmospheric CO2 concentrations. This prediction was questioned for not taking into account the potentially limiting effect of N availability, which is necessary for plant growth (Hungate et al.,2003). More recent global models include coupled C and N cycles in land ecosystems (C–N models) and are widely assumed to be more realistic. However, inclusion of more processes has not consistently improved their performance in capturing observed responses of the global C cycle (e.g. Wenzel et al., 2014). With the advent of a new generation of global models, including coupled C, N, and phosphorus (P) cycling, model complexity is sure to increase; but model reliability may not, unless greater attention is paid to the correspondence of model process representations ande mpirical evidence. It was in this context that the ‘Nitrogen Cycle Workshop’ at Dartington Hall, Devon, UK was held on 1–5 February 2016. Organized by I. Colin Prentice and Benjamin D. Stocker (Imperial College London, UK), the workshop was funded by the European Research Council,project ‘Earth system Model Bias Reduction and assessing Abrupt Climate change’ (EMBRACE). We gathered empirical ecologists and ecosystem modellers to identify key uncertainties in terrestrial C–N cycling, and to discuss processes that are missing or poorly represented in current models.

A comparative computational study of coarse-grained and all-atom water models in shock Hugoniot states

NASA Astrophysics Data System (ADS)

Min, Sa Hoon; Berkowitz, Max L.

2018-04-01

We performed molecular dynamics simulations to study how well some of the water models used in simulations describe shocked states. Water in our simulations was described using three different models. One was an often-used all-atom TIP4P/2005 model, while the other two were coarse-grained models used with the MARTINI force field: non-polarizable and polarizable MARTINI water. The all-atom model provided results in good agreement with Hugoniot curves (for data on pressure versus specific volume or, equivalently, on shock wave velocity versus "piston" velocity) describing shocked states in the whole range of pressures (up to 11 GPa) under study. If simulations of shocked states of water using coarse-grained models were performed for short time periods, we observed that data obtained for shocked states at low pressure were fairly accurate compared to experimental Hugoniot curves. Polarizable MARTINI water still provided a good description of Hugoniot curves for pressures up to 11 GPa, while the results for the non-polarizable MARTINI water substantially deviated from the Hugoniot curves. We also calculated the temperature of the Hugoniot states and observed that for TIP4P/2005 water, they were consistent with those from theoretical calculations, while both coarse-grained models predicted much higher temperatures. These high temperatures for MARTINI water can be explained by the loss of degrees of freedom due to coarse-graining procedure.

A dynamic growth model of vegetative soya bean plants: model structure and behaviour under varying root temperature and nitrogen concentration

NASA Technical Reports Server (NTRS)

Lim, J. T.; Wilkerson, G. G.; Raper, C. D. Jr; Gold, H. J.

1990-01-01

A differential equation model of vegetative growth of the soya bean plant (Glycine max (L.) Merrill cv. Ransom') was developed to account for plant growth in a phytotron system under variation of root temperature and nitrogen concentration in nutrient solution. The model was tested by comparing model outputs with data from four different experiments. Model predictions agreed fairly well with measured plant performance over a wide range of root temperatures and over a range of nitrogen concentrations in nutrient solution between 0.5 and 10.0 mmol NO3- in the phytotron environment. Sensitivity analyses revealed that the model was most sensitive to changes in parameters relating to carbohydrate concentration in the plant and nitrogen uptake rate.

Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dunn, Nicholas J. H.; Noid, W. G., E-mail: wnoid@chem.psu.edu

2015-12-28

The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models for molecular liquids. In particular, we consider 1, 2, and 3-site CG models for heptane, as well as 1 and 3-site CG models for toluene. For each model, we employ the multiscale coarse-graining method to determine interaction potentials that optimally approximate the configuration dependence of the many-body potential of mean force (PMF). We employ a previously developed “pressure-matching” variational principle to determine a volume-dependent contribution to the potential, U{sub V}(V), that approximates the volume-dependence of the PMF.more » We demonstrate that the resulting CG models describe AA density fluctuations with qualitative, but not quantitative, accuracy. Accordingly, we develop a self-consistent approach for further optimizing U{sub V}, such that the CG models accurately reproduce the equilibrium density, compressibility, and average pressure of the AA models, although the CG models still significantly underestimate the atomic pressure fluctuations. Additionally, by comparing this array of models that accurately describe the structure and thermodynamic pressure of heptane and toluene at a range of different resolutions, we investigate the impact of bottom-up coarse-graining upon thermodynamic properties. In particular, we demonstrate that U{sub V} accounts for the reduced cohesion in the CG models. Finally, we observe that bottom-up coarse-graining introduces subtle correlations between the resolution, the cohesive energy density, and the “simplicity” of the model.« less

3-D and quasi-2-D discrete element modeling of grain commingling in a bucket elevator boot system

USDA-ARS?s Scientific Manuscript database

Unwanted grain commingling impedes new quality-based grain handling systems and has proven to be an expensive and time consuming issue to study experimentally. Experimentally validated models may reduce the time and expense of studying grain commingling while providing additional insight into detail...

Efficacy of Rice Insecticide Seed Treatments at Selected Nitrogen Rates for Control of the Rice Water Weevil (Coleoptera: Curculionidae).

PubMed

Everett, Mallory; Lorenz, Gus; Slaton, Nathan; Hardke, Jarrod

2015-08-01

Seed-applied insecticides are the standard control method used in the United States to minimize rice water weevil (Lissorhoptrus oryzophilus Kuschel) injury to rice (Oryza sativa L.) roots, and often results in greater yields than rice that receives no seed-applied insecticide. Yield increases from seed-applied insecticides often occur even when insect pressure is low and should not cause yield loss. The research objective was to evaluate the effect of urea-nitrogen rate and seed-applied insecticide on number of rice water weevil larvae, nitrogen uptake, and rice grain yield. Six trials were conducted at the Pine Tree Research Station (PTRS) and the Rice Research Extension Center (RREC) to examine the response of rice plants receiving different insecticide-seed treatments and urea-nitrogen rate combinations. Insecticide-seed treatments included label rates of clothianidin, thiamethoxam, and a no-insecticide (fungicide only) control, in combination with season-total nitrogen rates of 0, 50, 100, 150, and 200 kg urea-nitrogen/ha. Rice seed that was treated with clothianidin or thiamethoxam generally had equal numbers of rice water weevil larvae, which were significantly fewer compared with rice that received no insecticide with an equivalent urea-nitrogen rate. Nitrogen uptake at panicle differentiation was not affected by insecticide-seed treatments at four of six sites and usually increased positively and linearly as urea-nitrogen rate increased. As urea-nitrogen rate increased, grain yield increased either linearly or nonlinearly. Averaged across urea-nitrogen rates, both insecticide seed treatments had similar yields that were 4 to 7% greater than the grain yields of rice that received no insecticide at four of the five harvested sites. © The Authors 2015. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

On the interaction of solutes with grain boundaries

DOE PAGES

Dingreville, Remi Philippe Michel; Berbenni, Stephane

2015-11-01

Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e.more » type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.« less

On the interaction of solutes with grain boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dingreville, Remi Philippe Michel; Berbenni, Stephane

Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e.more » type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.« less

A Hybrid Method of Moment Equations and Rate Equations to Modeling Gas-Grain Chemistry

NASA Astrophysics Data System (ADS)

Pei, Y.; Herbst, E.

2011-05-01

Grain surfaces play a crucial role in catalyzing many important chemical reactions in the interstellar medium (ISM). The deterministic rate equation (RE) method has often been used to simulate the surface chemistry. But this method becomes inaccurate when the number of reacting particles per grain is typically less than one, which can occur in the ISM. In this condition, stochastic approaches such as the master equations are adopted. However, these methods have mostly been constrained to small chemical networks due to the large amounts of processor time and computer power required. In this study, we present a hybrid method consisting of the moment equation approximation to the stochastic master equation approach and deterministic rate equations to treat a gas-grain model of homogeneous cold cloud cores with time-independent physical conditions. In this model, we use the standard OSU gas phase network (version OSU2006V3) which involves 458 gas phase species and more than 4000 reactions, and treat it by deterministic rate equations. A medium-sized surface reaction network which consists of 21 species and 19 reactions accounts for the productions of stable molecules such as H_2O, CO, CO_2, H_2CO, CH_3OH, NH_3 and CH_4. These surface reactions are treated by a hybrid method of moment equations (Barzel & Biham 2007) and rate equations: when the abundance of a surface species is lower than a specific threshold, say one per grain, we use the ``stochastic" moment equations to simulate the evolution; when its abundance goes above this threshold, we use the rate equations. A continuity technique is utilized to secure a smooth transition between these two methods. We have run chemical simulations for a time up to 10^8 yr at three temperatures: 10 K, 15 K, and 20 K. The results will be compared with those generated from (1) a completely deterministic model that uses rate equations for both gas phase and grain surface chemistry, (2) the method of modified rate equations (Garrod

Grain Flow at High Stresses

NASA Astrophysics Data System (ADS)

McSaveney, M. J.

2015-12-01

The transport mechanism of rapid long-runout rock avalanches was a hotly debated topic when I came on the scene in 1967. So how come it is still debated today? My explanation is that it is the expected outcome of peer review, poor comprehension, and technological advances outpacing intellectual advances. Why think about the problem when we can model it! So let us think about the problem. Shreve thought that rock avalanches fell upon and trapped a layer of air. What physics was he thinking about? It is how feathers and tissue papers fall. When my rock avalanches fly, they fly like unlubricated bricks using the physics of projectiles and ballistics. But the main transport mechanism is not flight. The dominant impression from watching a rock avalanche in motion is of fluid flow, as Heim described it in 1882. A rock avalanche is a very large grain flow. Bagnold studied dispersive grain flows, but why should one assume that rock avalanches are dispersive grain flows as many do. The more common grain flow type is a dense grain flow and rock avalanches are dense grain flows in which the weight can and does generate very high stresses at grain contacts. Brittle rock deforms elastically up to its compressive strength, whereupon it breaks, releasing elastic strain as transient elastic strain (seismic energy to a seismologist, acoustic energy to a physicist). Melosh and others have shown that acoustic energy can fluidize a grain mass. There is no exotic physics behind grain flow at high stress. When grains break, the released elastic strain has to go somewhere, and it goes somewhere principally by transmission though grain contacts. Depending on the state of stress at the grain contact, the contact will pass the stress or will slip at conventional values of Coulomb friction. Enough thinking! A physical model of the entire process is too big for any laboratory. So whose numerical model will do it?

Fabrication and optimization of a conducting polymer sensor array using stored grain model volatiles.

PubMed

Hossain, Md Eftekhar; Rahman, G M Aminur; Freund, Michael S; Jayas, Digvir S; White, Noel D G; Shafai, Cyrus; Thomson, Douglas J

2012-03-21

During storage, grain can experience significant degradation in quality due to a variety of physical, chemical, and biological interactions. Most commonly, these losses are associated with insects or fungi. Continuous monitoring and an ability to differentiate between sources of spoilage are critical for rapid and effective intervention to minimize deterioration or losses. Therefore, there is a keen interest in developing a straightforward, cost-effective, and efficient method for monitoring of stored grain. Sensor arrays are currently used for classifying liquors, perfumes, and the quality of food products by mimicking the mammalian olfactory system. The use of this technology for monitoring of stored grain and identification of the source of spoilage is a new application, which has the potential for broad impact. The main focus of the work described herein is on the fabrication and optimization of a carbon black (CB) polymer sensor array to monitor stored grain model volatiles associated with insect secretions (benzene derivatives) and fungi (aliphatic hydrocarbon derivatives). Various methods of statistical analysis (RSD, PCA, LDA, t test) were used to select polymers for the array that were optimum for distinguishing between important compound classes (quinones, alcohols) and to minimize the sensitivity for other parameters such as humidity. The performance of the developed sensor array was satisfactory to demonstrate identification and separation of stored grain model volatiles at ambient conditions.

Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling.

PubMed

Wang, Weizong; Patil, Bhaskar; Heijkers, Stjin; Hessel, Volker; Bogaerts, Annemie

2017-05-22

The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO 2 yields and the corresponding energy efficiency for NO x formation for different N 2 /O 2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NO x . The results indicate that vibrational excitation of N 2 in the gliding arc contributes significantly to activating the N 2 molecules, and leads to an energy efficient way of NO x production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NO x formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber-Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Empirical regression models for estimating nitrogen removal in a stormwater wetland during dry and wet days.

PubMed

Guerra, Heidi B; Park, Kisoo; Kim, Youngchul

2013-01-01

Due to the highly variable hydrologic quantity and quality of stormwater runoff, which requires more complex models for proper prediction of treatment, a relatively few and site-specific models for stormwater wetlands have been developed. In this study, regression models based on extensive operational data and wastewater wetlands were adapted to a stormwater wetland receiving both base flow and storm flow from an agricultural area. The models were calibrated in Excel Solver using 15 sets of operational data gathered from random sampling during dry days. The calibrated models were then applied to 20 sets of event mean concentration data from composite sampling during 20 independent rainfall events. For dry days, the models estimated effluent concentrations of nitrogen species that were close to the measured values. However, overestimations during wet days were made for NH(3)-N and total Kjeldahl nitrogen, which resulted from higher hydraulic loading rates and influent nitrogen concentrations during storm flows. The results showed that biological nitrification and denitrification was the major nitrogen removal mechanism during dry days. Meanwhile, during wet days, the prevailing aerobic conditions decreased the denitrification capacity of the wetland, and sedimentation of particulate organic nitrogen and particle-associated forms of nitrogen was increased.

Exotic QTL improve grain quality in the tri-parental wheat population SW84.

PubMed

Nedelkou, Ioanna-Pavlina; Maurer, Andreas; Schubert, Anne; Léon, Jens; Pillen, Klaus

2017-01-01

content by 0.70%, on average, co-localizes with the NAM-B1 gene, known to control grain protein content as well as iron and zinc content. Likewise, the major QTL on chromosome 5D, reducing grain hardness by 8.98%, on average, co-localizes with the gene for puroindoline b (Pinb-D1) at the Ha locus. In total, 13 QTL were detected across families, whereas one and three QTL were exclusively detected in families D84 and T84, respectively. Likewise, ten QTL were detected across nitrogen treatments, whereas one and five QTL were exclusively detected under low and high N treatments, respectively. Our data indicate that most effects in SW84 act across families and N levels. Merging of data from two families or two N treatments may, thus, be considered in association studies to increase sample size and, as a result, QTL detection power. Our study serves as a model how favorable exotic QTL alleles can be located in exotic germplasm of wheat. In future, the localized favorable exotic QTL alleles will be utilized in wheat breeding programs to simultaneously improve grain quality and selectively expand genetic diversity of the elite wheat gene pool.

Effect of inorganic nitrogenous fertilizer on productivity of recently reclaimed saline sodic soils with and without biofertilizer.

PubMed

Mehdi, S M; Sarfraz, M; Shabbir, G; Abbas, G

2007-07-15

Saline sodic soils after reclamation become infertile due to leaching of most of the nutrients along with salts from the rooting medium. Microbes can play a vital role in the productivity improvement of such soils. In this study a saline sodic field having EC, 6.5 dS m(-1), pH, 9.1 and gypsum requirement (GR) 3.5 tons acre(-1) was reclaimed by applying gypsum at the rate of 100% GR. Rice and wheat crops were transplanted/sown for three consecutive years. Inorganic nitrogenous fertilizer was used with and without biofertilizers i.e., Biopower (Azospirillum) for rice and diazotroph inoculums for wheat. Nitrogen was applied at the rate of 0, 75% of recommended dose (RD), RD, 125% of RD and 150% of RD. Recommended dose of P without K was applied to all the plots. Biopower significantly improved Paddy and straw yield of rice over inorganic nitrogenous fertilizer. In case of wheat diazotroph inoculum improved grain and straw yield significantly over inorganic nitrogenous fertilizer. Among N fertilizer rates, RD + 25% additional N fertilizer was found to be the best dose for rice and wheat production in recently reclaimed soils. Nitrogen concentration and its uptake by paddy, grain and straw were also increased by biopower and diazotroph inoculum over inorganic nitrogenous fertilizer. Among N fertilizer rates, RD + 25% additional N fertilizer was found to be the best dose for nitrogen concentration and its uptake by paddy, grain and straw. Total soil N, available P and extractable K were increased while salinity/sodicity parameters were decreased with the passage of time. The productivity of the soil was improved more by biofertilizers over inorganic N fertilizers.

Can knowledge-based N management produce more staple grain with lower greenhouse gas emission and reactive nitrogen pollution? A meta-analysis.

PubMed

Xia, Longlong; Lam, Shu Kee; Chen, Deli; Wang, Jinyang; Tang, Quan; Yan, Xiaoyuan

2017-05-01

Knowledge-based nitrogen (N) management, which is designed for a better synchronization of crop N demand with N supply, is critical for global food security and environmental sustainability. Yet, a comprehensive assessment on how these N management practices affect food production, greenhouse gas emission (GHG), and N pollution in China is lacking. We compiled the results of 376 studies (1166 observations) to evaluate the overall effects of seven knowledge-based N management practices on crop productivity, nitrous oxide (N 2 O) emission, and major reactive N (Nr) losses (ammonia, NH 3 ; N leaching and runoff), for staple grain (rice, wheat, and corn) production in China. These practices included the application of controlled-release N fertilizer, nitrification inhibitor (NI) and urease inhibitor (UI), higher splitting frequency of fertilizer N application, lower basal N fertilizer (BF) proportion, deep placement of N fertilizer, and optimal N rate based on soil N test. Our results showed that, compared to traditional N management, these knowledge-based N practices significantly increased grain yields by 1.3-10.0%, which is attributed to the higher aboveground N uptake (5.1-12.1%) and N use efficiency in grain (8.0-48.2%). Moreover, these N management practices overall reduced GHG emission and Nr losses, by 5.4-39.8% for N 2 O emission, 30.7-61.5% for NH 3 emission (except for the NI application), 13.6-37.3% for N leaching, and 15.5-45.0% for N runoff. The use of NI increased NH 3 emission by 27.5% (9.0-56.0%), which deserves extra-attention. The cost and benefit analysis indicated that the yield profit of these N management practices exceeded the corresponding input cost, which resulted in a significant increase of the net economic benefit by 2.9-12.6%. These results suggest that knowledge-based N management practice can be considered an effective way to ensure food security and improve environmental sustainability, while increasing economic return. © 2016 John

Coarse-Grained Molecular Models of Water: A Review

PubMed Central

Hadley, Kevin R.; McCabe, Clare

2012-01-01