Ab initio molecular-dynamics simulation of concentrated phosphoric acid

Tsuchida E

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Ab initio molecular-dynamics simulation of concentrated phosphoric acid

机译：浓磷酸的从头算分子动力学模拟

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We have investigated the properties of 100% phosphoric acid (H3PO4) in the liquid state by the combination of gradient-corrected density-functional theory and norm-conserving pseudopotentials. Various structural properties as well as the vibrational density of states have been calculated through molecular-dynamics simulations under the Born-Oppenheimer approximation. Proton transfer is found to occur frequently between adjacent PO4 groups along the OH center dot center dot center dot O hydrogen bonds, which makes the single and double bonds indistinguishable.

机译：我们已经通过结合梯度校正的密度泛函理论和守恒范式伪势研究了液态100％磷酸（H3PO4）的性质。在Born-Oppenheimer近似下，通过分子动力学模拟已经计算出各种结构特性以及态的振动密度。发现沿着OH中心点中心点中心点中心点O氢键在相邻的PO4基团之间频繁发生质子转移，这使得单键和双键难以区分。

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《Journal of the Physical Society of Japan》 |2006年第5期|共5页
作者
Tsuchida E;
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正文语种 eng
中图分类物理学;
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density-functional theory; finite-element method; Born-Oppenheimer dynamics; proton transfer; ELECTRONIC-STRUCTURE CALCULATIONS; NUCLEAR-MAGNETIC-RESONANCE; DENSITY-FUNCTIONAL THEORY; SPACE GAUSSIAN PSEUDOPOTENTIALS; FINITE-ELEMENT-METHOD; LIQUID METHANOL; ORTHOPHOSPHORIC ACID; NEUTRON-DIFFRACTION; HYDROGEN-FLUORIDE; CRYSTALLINE H3PO4;

机译：密度泛函理论;有限元方法;Born-Oppenheimer动力学;质子转移;电子结构计算;核磁共振;密度泛函理论;空间高斯拟态;有限元方法;液体;甲醇中子衍射;氟化氢;结晶态H3PO4;

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专利

1. Ab initio molecular-dynamics simulation of concentrated phosphoric acid [J] . Tsuchida E Journal of the Physical Society of Japan . 2006,第5期

机译：浓磷酸的从头算分子动力学模拟
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3. Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations [J] . Pahari Swagata, Roy Sudip Physical chemistry chemical physics: PCCP . 2015,第45期

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4. Valence Controls and COdoping for Low-Resistivity n-type Diamond by ab initio molecular-Dynamics Simulation [C] . Takeshi Nishimatsu, hiroshi Katayama-Yoshida, Nozomi Orita International conference on defects in semiconductors;ICDS-19 . 1997

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6. Structural change of retinoic-acid receptor-related orphan receptor induced by binding of inverse-agonist: Molecular dynamics and ab initio molecular orbital simulations [O] . Shusuke Suzuki, Toshiya Nakamura, Ryosuke Saito, 2020

机译：逆激动剂结合诱导的视黄酸受体相关孤儿受体的结构变化：分子动力学和AB Initio分子轨道模拟
7. Structure of Liquid Metals at High Temperatures and High Pressures: Studied by ab initio Molecular-Dynamics Simulations [O] . Kozo HOSHINO 2008

机译：高温下的液态金属结构和高压：通过 AB初始的分子动力学模拟研究
8. Ab Initio Structures of Phosphorus Acids and Esters. 1. Phosphinic, Phosphonic and Phosphoric Acids. [R] . Ewig, C. S., van Wazer, J. R. 1985

机译：磷酸和酯的从头算结构。 1.次膦酸，膦酸和磷酸。

Ab initio molecular-dynamics simulation of concentrated phosphoric acid

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