Development of New Modeling Tools for Simulating and Designing Reactive Gas Walls

2003 ◽  
Author(s):  
H. Geistlinger ◽  
D. Eisermann ◽  
M. Schirmer ◽  
U. Mayer ◽  
P. Clement
Keyword(s):  
Modeling Tools ◽  
Reactive Gas

Low-Carbon Russia: Prospects after the Crisis

2009 ◽  
pp. 107-120 ◽  
Author(s):  
I. Bashmakov
Keyword(s):  
Economic Growth ◽  
Potential Energy ◽  
Greenhouse Gas Emissions ◽  
Greenhouse Gas ◽  
Low Carbon ◽  
Modeling Tools ◽  
Gas Emissions ◽  
Scenario Approach

On the eve of the worldwide negotiations of a new climate agreement in December 2009 in Copenhagen it is important to clearly understand what Russia can do to mitigate energy-related greenhouse gas emissions in the medium (until 2020) and in the long term (until 2050). The paper investigates this issue using modeling tools and scenario approach. It concludes that transition to the "Low-Carbon Russia" scenarios must be accomplished in 2020—2030 or sooner, not only to mitigate emissions, but to block potential energy shortages and its costliness which can hinder economic growth.

Sarasota Bay: Protection of a Natural Resource

1993 ◽  
Vol 28 (3-5) ◽  
pp. 91-99
Author(s):  
R. A. Wagner ◽  
M. G. Heyl
Keyword(s):  
Wastewater Treatment ◽  
Best Management Practices ◽  
Management Practices ◽  
Treatment Plan ◽  
Management Strategies ◽  
Treatment Plant ◽  
Modeling Tools ◽  
Best Management ◽  
Sarasota Bay ◽  
Potential Benefits

As part of the Sarasota Bay National Estuary Program (NEP) evaluation of environmental problems, modeling tools were used to estimate pollution loadings from diverse sources, including surface runoff, baseflow, wastewater treatment plant discbarges, septic tanks, and direct deposition of rainfall on the bay surface. After assessing the relative impacts of the pollution sources, alternative management strategies were identified and analyzed. These strategies focused primarily on future development, and included structural and nonstructural best management practices (BMPs), as well as a regional wastewater treatment plan. Loading reductions, along with planning-level cost data and estimates of feasibility and other potential benefits, were used to identify the most promising alternatives.

Structure Guided Molecular Docking Assisted Alignment Dependent 3DQSAR Study on Steroidal Aromatase Inhibitors (SAIs) as Anti-breast Cancer Agents

2019 ◽  
Vol 16 (7) ◽  
pp. 808-817 ◽  
Author(s):  
Laxmi Banjare ◽  
Sant Kumar Verma ◽  
Akhlesh Kumar Jain ◽  
Suresh Thareja
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Aromatase Inhibitors ◽  
Direct Synthesis ◽  
3D Qsar ◽  
Chemotherapeutic Agents ◽  
Modeling Tools ◽  
Data Set ◽  
Wide Range ◽  
Steroidal Aromatase Inhibitors

Background: In spite of the availability of various treatment approaches including surgery, radiotherapy, and hormonal therapy, the steroidal aromatase inhibitors (SAIs) play a significant role as chemotherapeutic agents for the treatment of estrogen-dependent breast cancer with the benefit of reduced risk of recurrence. However, due to greater toxicity and side effects associated with currently available anti-breast cancer agents, there is emergent requirement to develop target-specific AIs with safer anti-breast cancer profile. Methods: It is challenging task to design target-specific and less toxic SAIs, though the molecular modeling tools viz. molecular docking simulations and QSAR have been continuing for more than two decades for the fast and efficient designing of novel, selective, potent and safe molecules against various biological targets to fight the number of dreaded diseases/disorders. In order to design novel and selective SAIs, structure guided molecular docking assisted alignment dependent 3D-QSAR studies was performed on a data set comprises of 22 molecules bearing steroidal scaffold with wide range of aromatase inhibitory activity. Results: 3D-QSAR model developed using molecular weighted (MW) extent alignment approach showed good statistical quality and predictive ability when compared to model developed using moments of inertia (MI) alignment approach. Conclusion: The explored binding interactions and generated pharmacophoric features (steric and electrostatic) of steroidal molecules could be exploited for further design, direct synthesis and development of new potential safer SAIs, that can be effective to reduce the mortality and morbidity associated with breast cancer.

АЛГОРИТМ РАСЧЕТА ОКОН ПРОЦЕССА ФОТОЛИТОГРАФИИ НА ОСНОВЕ МОДЕЛИ РЕЗИСТА С ПОСТОЯННЫМ ПОРОГОМ

2020 ◽  
Vol 96 (3s) ◽  
pp. 756-757
Author(s):  
Е.С. Шамин ◽  
Е.Л. Харченко
Keyword(s):  
Process Window ◽  
Model Generation ◽  
Modeling Tools ◽  
Photolithography Process

Данная работа посвящена описанию возможного алгоритма создания моделей резиста с постоянным порогом и расчета окон процесса на их основе. Приведенные изыскания реализованы в виде программного средства, использующего средства моделирования фотолитографии Mentor Graphics Calibre. This work is dedicated to the description of one of possible algorithms of constant threshold resist model generation used for photolithography process window calculation. This algorithm has been realized in the form of a program using Mentor Graphics Calibre modeling tools.

scholarly journals Biogeochemical Controls on the Redox Evolution of Earth’s Oceans and Atmosphere

Elements ◽  
2020 ◽  
Vol 16 (3) ◽  
pp. 191-196 ◽  
Author(s):  
Christopher T. Reinhard ◽  
Noah J. Planavsky
Keyword(s):  
Redox State ◽  
Modeling Tools ◽  
Evolutionary Trajectory ◽  
Geochemical Tracers ◽  
Atmosphere System ◽  
Ocean Atmosphere ◽  
Dramatic Shift ◽  
Redox Evolution

The redox state of Earth’s atmosphere has undergone a dramatic shift over geologic time from reducing to strongly oxidizing, and this shift has been coupled with changes in ocean redox structure and the size and activity of Earth’s biosphere. Delineating this evolutionary trajectory remains a major problem in Earth system science. Significant insights have emerged through the application of redox-sensitive geochemical systems. Existing and emerging biogeochemical modeling tools are pushing the limits of the quantitative constraints on ocean–atmosphere redox that can be extracted from geochemical tracers. This work is honing our understanding of the central role of Earth’s biosphere in shaping the long-term redox evolution of the ocean–atmosphere system.

scholarly journals Modeling cesium migration through Opalinus clay: a benchmark for single- and multi-species sorption-diffusion models

2021 ◽  
Author(s):  
Jesús F. Águila ◽  
Vanessa Montoya ◽  
Javier Samper ◽  
Luis Montenegro ◽  
Georg Kosakowski ◽  
...  
Keyword(s):  
Time Discretization ◽  
Single Species ◽  
Opalinus Clay ◽  
Sorption Behavior ◽  
Diffusion Experiment ◽  
Modeling Tools ◽  
Cesium Sorption ◽  
Code Performance ◽  
Good Agreement

AbstractSophisticated modeling of the migration of sorbing radionuclides in compacted claystones is needed for supporting the safety analysis of deep geological repositories for radioactive waste, which requires robust modeling tools/codes. Here, a benchmark related to a long term laboratory scale diffusion experiment of cesium, a moderately sorbing radionuclide, through Opalinus clay is presented. The benchmark was performed with the following codes: CORE2DV5, Flotran, COMSOL Multiphysics, OpenGeoSys-GEM, MCOTAC and PHREEQC v.3. The migration setup was solved with two different conceptual models, i) a single-species model by using a look-up table for a cesium sorption isotherm and ii) a multi-species diffusion model including a complex mechanistic cesium sorption model. The calculations were performed for three different cesium boundary concentrations (10−3, 10−5, 10−7 mol / L) to investigate the models/codes capabilities taking into account the nonlinear sorption behavior of cesium. Generally, good agreement for both single- and multi-species benchmark concepts could be achieved, however, some discrepancies have been identified, especially near the boundaries, where code specific spatial (and time) discretization had to be improved to achieve better agreement at the expense of longer computation times. In addition, the benchmark exercise yielded useful information on code performance, setup options, input and output data management, and post processing options. Finally, the comparison of single-species and multi-species model concepts showed that the single-species approach yielded generally earlier breakthrough, because this approach accounts neither for cation exchange of Cs+ with K+ and Na+, nor K+ and Na+ diffusion in the pore water.

scholarly journals Cytotype distribution and chloroplast phylogeography of the Actinidia chinensis complex

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Zhi Wang ◽  
Caihong Zhong ◽  
Dawei Li ◽  
Chunlin Yan ◽  
Xiaohong Yao ◽  
...  
Keyword(s):  
Environmental Changes ◽  
Demographic History ◽  
Wide Distribution ◽  
Historical Demography ◽  
Actinidia Chinensis ◽  
Ecological Niche Models ◽  
Subtropical China ◽  
Modeling Tools ◽  
Climatic Fluctuations ◽  
Ploidy Levels

Abstract Background Plant phylogeographic studies of species in subtropical China have mainly focused on rare and endangered species, whereas few studies have been conducted on taxa with relatively wide distribution, especially polyploid species. We investigated the cytotype and haplotype distribution pattern of the Actinidia chinensis complex, a widespread geographically woody liana with variable ploidy in subtropical China comprising two varieties, with three chloroplast fragments DNA (ndhF-rpl132, rps16-trnQ and trnE-trnT). Macroevolutionary, microevolutionary and niche modeling tools were also combined to disentangle the origin and the demographic history of the species or cytotypes. Results The ploidy levels of 3338 individuals from 128 populations sampled throughout the species distribution range were estimated with flow cytometry. The widespread cytotypes were diploids followed by tetraploids and hexaploids, whereas triploids and octoploids occurred in a few populations. Thirty-one chloroplast haplotypes were detected. The genetic diversity and genetic structure were found to be high between varieties (or ploidy races) chinensis and deliciosa. Our results revealed that these two varieties inhabit significantly different climatic niche spaces. Ecological niche models (ENMs) indicate that all varieties’ ranges contracted during the Last Inter Glacial (LIG), and expanded eastward or northward during the Last Glacial Maximum (LGM). Conclusions Pliocene and Plio-Pleistocene climatic fluctuations and vicariance appear to have played key roles in shaping current population structure and historical demography in the A. chinensis complex. The polyploidization process also appears to have played an important role in the historical demography of the complex through improving their adaptability to environmental changes.

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