模拟有毒化学战剂的无限可能性及其在水敏感地区释放的可能影响

Q3 Social Sciences

WSEAS Transactions on Environment and Development Pub Date : 2023-10-10 DOI:10.37394/232015.2023.19.94

Nikolaos Stasinopoulos, Michail Chalaris, Anastasia Tezari, Kalliopi Kravari

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引用次数: 0

摘要

神经毒剂是构成化学武器的化合物，对人类健康和环境有许多影响。在这项工作中，通过探索最先进的计算方法的可能性，例如分子动力学模拟，定量结构-活性关系模型以及其他用于模拟水生态系统的简单计算模型，提出了几种神经毒剂的特性及其在水生生态系统中的分散。

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The Endless Possibilities of Modelling of Toxic Chemical Warfare Agents and Possible Impacts of Their Release in Water Sensitive Areas

Nerve agents are chemical compounds that constitute chemical weapons with many effects on human health as well as the environment. In this work, an analysis of the properties of several nerve agents and their dispersion in aquatic ecosystems is proposed, by exploring the possibilities of state-of-the-art computational methods, such as molecular dynamic simulations, quantitative structure-activity relationship models such and other simple computational models for the simulation of a water ecosystem.

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来源期刊

WSEAS Transactions on Environment and Development Social Sciences-Development

CiteScore

1.90

自引率

0.00%

发文量

118

期刊介绍： WSEAS Transactions on Environment and Development publishes original research papers relating to the studying of environmental sciences. We aim to bring important work to a wide international audience and therefore only publish papers of exceptional scientific value that advance our understanding of these particular areas. The research presented must transcend the limits of case studies, while both experimental and theoretical studies are accepted. It is a multi-disciplinary journal and therefore its content mirrors the diverse interests and approaches of scholars involved with sustainable development, climate change, natural hazards, renewable energy systems and related areas. We also welcome scholarly contributions from officials with government agencies, international agencies, and non-governmental organizations.