Molecular dynamics simulation of La2O3-Na2O-SiO2 glasses. III. The driving forces of clustering

Corrales LR.; Park B.

首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Molecular dynamics simulation of La2O3-Na2O-SiO2 glasses. III. The driving forces of clustering

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Molecular dynamics simulation of La2O3-Na2O-SiO2 glasses. III. The driving forces of clustering

机译：La2O3-Na2O-SiO2玻璃的分子动力学模拟。三，集群的驱动力

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Molecular dynamics simulations have been carried out to determine the mean force and the potential of mean force of two La ions in a soda silicate glass. The reaction coordinate starts from a well separated state where the network accommodates the high-field strength cations and then brings them together to form an La-O-La linkage that can lead to the formation of free O anions. It is found that clustering of La ions is favored, at least for dimer states. Similar calculations for the ion pairs of La-La, Na-Na and La-Na in pure silica reveal that the local molecular environments of La and Na ions are quite distinct. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 17]

机译：已经进行了分子动力学模拟以确定钠硅酸钠玻璃中的两个La离子的平均力和平均力的潜力。反应坐标从一个良好分离的状态开始，在该状态下网络容纳高场强阳离子，然后将它们聚集在一起以形成La-O-La键，该键可导致游离O阴离子的形成。已经发现，至少对于二聚态，La离子的聚集是有利的。对纯二氧化硅中La-La，Na-Na和La-Na的离子对的相似计算显示，La和Na离子的局部分子环境非常不同。（C）2002 Elsevier Science B.V.保留所有权利。 [参考：17]

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《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 |2002年第2期|共12页
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Corrales LR.; Park B.;
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正文语种 eng
中图分类晶体学;
关键词
Ion-pair; Sodium;

机译：离子对;钠;

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1. Molecular dynamics simulation of La2O3-Na2O-SiO2 glasses. III. The driving forces of clustering [J] . Corrales LR., Park B. Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites . 2002,第2期

机译：La2O3-Na2O-SiO2玻璃的分子动力学模拟。三，集群的驱动力
2. Molecular dynamics simulation of La2O3-Na2O-SiO2 glasses. I. The structural role of La3+ cations [J] . Park B., Li H., Corrales LR. Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites . 2002,第2a3期

机译：La2O3-Na2O-SiO2玻璃的分子动力学模拟。 I. La3 +阳离子的结构作用
3. Driving High Threshold Chemical Reactions by Cluster-Surface Collisions: Molecular Dynamics Simulations for CH_3I Clusters [J] . Haya Kornweitz, T. Raz, R. D. Levine The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第49期

机译：通过簇表面碰撞驱动高阈值化学反应：CH_3I簇的分子动力学模拟
4. Driving Forces for Recrystallization - a Molecular Dynamics Approach [C] . N. Sandberg, G. Grimvall Fourth International Conference on Recrystallization and Related Phenomena, Jul 13-16, 1999, Tsukuba City, Japan . 1999

机译：重结晶的驱动力-分子动力学方法
5. Molecular dynamics computer simulations of condensed phase interfaces with silicate glasses. [D] . Webb, Edmund B., III. 1996

机译：分子动力学计算机模拟与硅酸盐玻璃的凝聚相界面。
6. Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7) [O] . Christopher Peschel, Martin Brehm, Daniel Sebastiani 2016

机译：通过分子动力学模拟研究多亲相互作用作为结构驱动力（项目7）
7. The oceans mediate the response of global climate to natural and anthropogenic forcings. Yet for the past 2,000 years — a key interval for understanding the present and future climate response to these forcings — global sea surface temperature changes and the underlying driving mechanisms are poorly constrained. Here we present a global synthesis of sea surface temperatures for the Common Era (ce) derived from 57 individual marine reconstructions that meet strict quality control criteria. We observe a cooling trend from 1 to 1800 ce that is robust against explicit tests for potential biases in the reconstructions. Between 801 and 1800 ce, the surface cooling trend is qualitatively consistent with an independent synthesis of terrestrial temperature reconstructions, and with a sea surface temperature composite derived from an ensemble of climate model simulations using best estimates of past external radiative forcings. Climate simulations using single and cumulative forcings suggest that the ocean surface cooling trend from 801 to 1800 ce is not primarily a response to orbital forcing but arises from a high frequency of explosive volcanism. Our results show that repeated clusters of volcanic eruptions can induce a net negative radiative forcing that results in a centennial and global scale cooling trend via a decline in mixed-layer oceanic heat content. [O] . McGregor, Helen V., Evans, Michael N., Goosse, Hugues, 2015

机译：海洋调节了全球气候对自然和人为强迫的响应。然而，在过去的2,000年中（这是了解当前和未来气候对这些强迫的响应的关键间隔），全球海表温度变化及其潜在的驱动机制受到的约束很有限。在这里，我们提出了一个共同的时期（ce）的全球海面温度的全球综合，该综合来自57个符合严格质量控制标准的海洋重建项目。我们观察到从1到1800 ce的冷却趋势，对于显式测试重建中潜在的偏倚而言，该趋势很稳健。在801至1800 ce之间，表面降温趋势在质量上与地面温度重建的独立合成以及从使用过去外部辐射强迫的最佳估计的气候模型模拟集合推导出的海面温度合成在质量上是一致的。使用单一和累积强迫的气候模拟表明，从801到1800 ce的海洋表面冷却趋势主要不是对轨道强迫的反应，而是爆炸性火山爆发的频繁发生。我们的结果表明，火山喷发的反复簇可引起净的负辐射强迫，这会导致混合层海洋热量降低而导致百年和全球规模的降温趋势。

Molecular dynamics simulation of La2O3-Na2O-SiO2 glasses. III. The driving forces of clustering

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