二水湿法磷酸工艺中非水溶磷的分子动力学模拟

doi:10.11949/0438-1157.20250330

化工学报 ›› 2025, Vol. 76 ›› Issue (9): 4539-4550.DOI: 10.11949/0438-1157.20250330

• 专栏：过程模拟与仿真 • 上一篇下一篇

二水湿法磷酸工艺中非水溶磷的分子动力学模拟

曾宁¹^,²(), 郭振江², 陈建华², 张子轩³, 曾玉娇³, 肖炘³, 刘松林⁴, 薛绍秀⁴, 周智武⁴, 卢振明¹(), 王利民²^,⁵()

^1.武汉科技大学化学与化工学院，湖北武汉 430081
^2.中国科学院过程工程研究所介科学与工程全国重点实验室，北京 100190
^3.中国科学院过程工程研究所环境技术与工程研究部，北京 100190
^4.磷矿及其共伴生资源绿色高效开发利用全国重点实验室，贵州贵阳 550014
^5.中国科学院大学化学工程学院，北京 100049

收稿日期:2025-03-31 修回日期:2025-06-06 出版日期:2025-09-25 发布日期:2025-10-23
通讯作者: 卢振明,王利民
作者简介:曾宁（2000—），女，硕士研究生，zengning@wust.edu.cn
基金资助:
国家自然科学基金项目(52476162);中国科学院战略重点研究项目(XDA0390501);国家自然科学基金重大项目(T2394501)

Molecular dynamics simulation of water-insoluble phosphorus in dihydrate wet-process phosphoric acid

Ning ZENG¹^,²(), Zhenjiang GUO², Jianhua CHEN², Zixuan ZHANG³, Yujiao ZENG³, Xin XIAO³, Songlin LIU⁴, Shaoxiu XUE⁴, Zhiwu ZHOU⁴, Zhenming LU¹(), Limin WANG²^,⁵()

^1.School of Chemistry and Chemical Engineering, Wuhan University of Science and Technology, Wuhan 430081, Hubei, China
^2.State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
^3.Division of Environment Technology and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
^4.State Key Laboratory of Green and Efficient Development of Phosphorus Resources, Guiyang 550014, Guizhou, China
^5.School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Received:2025-03-31 Revised:2025-06-06 Online:2025-09-25 Published:2025-10-23
Contact: Zhenming LU, Limin WANG

摘要/Abstract

摘要：

针对湿法磷酸工艺中非水溶磷损失高的问题，采用分子动力学研究方法，从微观角度观察湿法磷酸工艺中磷矿的分解过程。基于该工艺的实际反应，建立了两阶段的分子动力学模型，模拟结果表明，在磷矿的分解演化过程中， $H P O 4 2 -$ 进入CaSO₄晶格中形成共晶磷，其嵌入CaSO₄结晶之中，使得磷石膏中夹带磷导致磷损失。CaSO₄结晶在形成过程中会覆盖在磷矿表面，过量的CaSO₄分子包裹住磷矿，导致磷矿无法被完全分解，未参与的磷矿分子形成沉淀磷损失。同时，探究了不同磷酸、硫酸浓度对非水溶磷(共晶磷和沉淀磷)的影响，发现共晶磷随硫酸浓度的增大而减少，沉淀磷在硫酸质量分数为3%时最低。

关键词: 分子动力学, 二水湿法磷酸, 共晶磷, 非水溶磷

Abstract:

To address the high loss of water-insoluble phosphorus in wet-process phosphoric acid, molecular dynamics simulations were employed to investigate the decomposition of phosphate rock at the microscopic level. This study established a two-stage molecular dynamics model based on the actual reactions of this process. The simulation results show that during the decomposition evolution of phosphate rock, $H P O 4 2 -$ enters the CaSO₄ lattice to form eutectic phosphorus. This eutectic phosphorus embeds within the CaSO₄ crystals, entrapping phosphorus in the phosphogypsum and leading to phosphorus loss. CaSO₄ crystallization covers the surface of phosphate rock particles, and excessive CaSO₄ molecules encapsulate the phosphate rock, preventing its complete decomposition and resulting in precipitated phosphorus loss from unreacted phosphate rock. Furthermore, the effects of phosphoric acid and sulfuric acid concentrations on water-insoluble phosphorus (coprecipitated and precipitated phosphorus) were investigated. The results reveal that coprecipitated phosphorus decreases with increasing sulfuric acid concentration, while precipitated phosphorus reaches its minimum value at a sulfuric acid concentration of 3%.

Key words: molecular dynamics, dihydrate wet-process phosphoric acid, coprecipitated phosphorus, water-insoluble phosphorus

中图分类号:

TQ 126.3

曾宁, 郭振江, 陈建华, 张子轩, 曾玉娇, 肖炘, 刘松林, 薛绍秀, 周智武, 卢振明, 王利民. 二水湿法磷酸工艺中非水溶磷的分子动力学模拟[J]. 化工学报, 2025, 76(9): 4539-4550.

Ning ZENG, Zhenjiang GUO, Jianhua CHEN, Zixuan ZHANG, Yujiao ZENG, Xin XIAO, Songlin LIU, Shaoxiu XUE, Zhiwu ZHOU, Zhenming LU, Limin WANG. Molecular dynamics simulation of water-insoluble phosphorus in dihydrate wet-process phosphoric acid[J]. CIESC Journal, 2025, 76(9): 4539-4550.

图/表 15

表1 各分子LJ势参数

Table 1 LJ potential parameters of each molecule

Molecule	ε/ meV	σ/ nm	R_c/ nm
H₂O-H₂O	10.30	0.34	1.10
H₂O-H₂SO₄	10.30	0.34	1.10
H₂O-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂O-CaSO₄	3.09	0.34	1.10
H₂O-共晶磷	6.18	0.34	1.10
H₂O- $H P O 4 2 -$	6.18	0.34	1.10
H₂O-H₃PO₄	10.30	0.34	1.10
H₂O-Ca(H₂PO₄)₂	10.30	0.34	1.10
H₂SO₄-H₂SO₄	10.30	0.34	1.10
H₂SO₄-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂SO₄-CaSO₄	3.09	0.34	1.10
H₂SO₄-共晶磷	6.18	0.34	1.10
H₂SO₄- $H P O 4 2 -$	6.18	0.34	1.10
H₂SO₄-H₃PO₄	10.30	0.34	1.10
H₂SO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca₅F(PO₄)₃-Ca₅F(PO₄)₃	0.0	0.34	1.10
Ca₅F(PO₄)₃-CaSO₄	10.30	0.34	1.10
Ca₅F(PO₄)₃-共晶磷	10.30	0.34	1.10
Ca₅F(PO₄)₃- $H P O 4 2 -$	10.30	0.34	0.38
Ca₅F(PO₄)₃-H₃PO₄	5.15	0.34	1.10
Ca₅F(PO₄)₃-Ca(H₂PO₄)₂	5.15	0.34	1.10
CaSO₄-CaSO₄	7.21	0.34	1.10
CaSO₄-共晶磷	10.30	0.34	1.10
CaSO₄- $H P O 4 2 -$	6.18	0.34	0.38
CaSO₄-H₃PO₄	3.09	0.34	1.10
CaSO₄-Ca(H₂PO₄)₂	3.09	0.34	1.10
共晶磷-共晶磷	7.21	0.34	1.10
共晶磷- $H P O 4 2 -$	10.30	0.34	0.38
共晶磷-H₃PO₄	6.18	0.34	1.10
共晶磷-Ca(H₂PO₄)₂	6.18	0.34	1.10
$H P O 4 2 -$ - $H P O 4 2 -$	7.21	0.34	1.10
$H P O 4 2 -$ -H₃PO₄	6.18	0.34	1.10
$H P O 4 2 -$ -Ca(H₂PO₄)₂	6.18	0.34	1.10
H₃PO₄-H₃PO₄	10.30	0.34	1.10
H₃PO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca(H₂PO₄)₂-Ca(H₂PO₄)₂	10.30	0.34	1.10

表1 各分子LJ势参数

Table 1 LJ potential parameters of each molecule

Molecule	ε/ meV	σ/ nm	R_c/ nm
H₂O-H₂O	10.30	0.34	1.10
H₂O-H₂SO₄	10.30	0.34	1.10
H₂O-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂O-CaSO₄	3.09	0.34	1.10
H₂O-共晶磷	6.18	0.34	1.10
H₂O- $H P O 4 2 -$	6.18	0.34	1.10
H₂O-H₃PO₄	10.30	0.34	1.10
H₂O-Ca(H₂PO₄)₂	10.30	0.34	1.10
H₂SO₄-H₂SO₄	10.30	0.34	1.10
H₂SO₄-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂SO₄-CaSO₄	3.09	0.34	1.10
H₂SO₄-共晶磷	6.18	0.34	1.10
H₂SO₄- $H P O 4 2 -$	6.18	0.34	1.10
H₂SO₄-H₃PO₄	10.30	0.34	1.10
H₂SO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca₅F(PO₄)₃-Ca₅F(PO₄)₃	0.0	0.34	1.10
Ca₅F(PO₄)₃-CaSO₄	10.30	0.34	1.10
Ca₅F(PO₄)₃-共晶磷	10.30	0.34	1.10
Ca₅F(PO₄)₃- $H P O 4 2 -$	10.30	0.34	0.38
Ca₅F(PO₄)₃-H₃PO₄	5.15	0.34	1.10
Ca₅F(PO₄)₃-Ca(H₂PO₄)₂	5.15	0.34	1.10
CaSO₄-CaSO₄	7.21	0.34	1.10
CaSO₄-共晶磷	10.30	0.34	1.10
CaSO₄- $H P O 4 2 -$	6.18	0.34	0.38
CaSO₄-H₃PO₄	3.09	0.34	1.10
CaSO₄-Ca(H₂PO₄)₂	3.09	0.34	1.10
共晶磷-共晶磷	7.21	0.34	1.10
共晶磷- $H P O 4 2 -$	10.30	0.34	0.38
共晶磷-H₃PO₄	6.18	0.34	1.10
共晶磷-Ca(H₂PO₄)₂	6.18	0.34	1.10
$H P O 4 2 -$ - $H P O 4 2 -$	7.21	0.34	1.10
$H P O 4 2 -$ -H₃PO₄	6.18	0.34	1.10
$H P O 4 2 -$ -Ca(H₂PO₄)₂	6.18	0.34	1.10
H₃PO₄-H₃PO₄	10.30	0.34	1.10
H₃PO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca(H₂PO₄)₂-Ca(H₂PO₄)₂	10.30	0.34	1.10

图1 第一阶段动力学模型（隐藏水分子以便观察）

Fig.1 First-stage dynamic model (Water molecules are hidden for convenient observation)

表2 第一阶段分子转变

Table 2 Molecular transformation at the first stage

转变前的分子	转变区域	转变后的分子	转变比例
Ca₅F(PO₄)₃	与H₃PO₄相接触（距离小于0.34 nm）	删除Ca₅F(PO₄)₃	1.0
H₃PO₄	与被消耗的Ca₅F(PO₄)₃相接触（距离小于0.34 nm）	Ca(H₂PO₄)₂	0.7

图2 第二阶段动力学模型（隐藏水分子以便观察）

Fig.2 Second-stage dynamic model (Water molecules are hidden for convenient observation)

表3 第二阶段分子转变

Table 3 Molecular transformation at the second stage

转变前的分子	转变区域	转变前的分子	转变比例
Ca(H₂PO₄)₂	与H₂SO₄相接触（距离小于1 nm）	删除Ca(H₂PO₄)₂	0.5
H₂SO₄	与被消耗的Ca(H₂PO₄)₂相接触（距离小于1 nm）	CaSO₄	1.0
H₂O	全区	H₃PO₄	与H₂SO₄相接触的Ca(H₂PO₄)₂分子数/水分子数

图3 第一阶段不同磷酸浓度下反应快照[中间黄色粒子为磷矿，红色粒子为磷酸，绿色粒子为Ca(H2PO4)2，为方便观察隐藏了水分子]

Fig.3 Snapshot of the reaction under different phosphoric acid concentrations in the first stage [the middle yellow particle is phosphate rock, the red particle is phosphoric acid, and the green particle is Ca(H2PO4)2, water molecules are hidden for convenient observation]

图4 75 ns时不同磷酸浓度下体系正面快照

Fig.4 Frontal snapshot of the system under different phosphoric acid concentrations at 75 ns

图5 不同磷酸浓度下分子数及比例随时间变化：(a)、(b)消耗磷矿分子;(c)、(d)未参与反应的磷矿分子

Fig.5 Change of molecular number and proportion with time under different phosphoric acid concentrations: (a), (b) consumption of phosphate rock molecules; (c), (d) phosphate rock molecules not involved in the reaction

图6 不同磷酸浓度下Ca(H2PO4)2分子数随时间变化

Fig.6 Variation of the number of Ca(H2PO4)2 molecules with time at different phosphoric acid concentrations

表4 反应物消耗与产物比例关系

Table 4 Relation between reactant consumption and product proportion

磷酸质量分数/%	反应物消耗分子数/个	产物分子数/个	比例
15	3375	16864	0.20013
20	4108	20544	0.19996
25	4957	24565	0.20179
30	5663	28266	0.20035
35	6743	33349	0.20220

图7 第二阶段不同硫酸浓度下反应快照[白色的粒子为CaSO4，紫色的粒子为共晶磷，绿色粒子为Ca(H2PO4)2，深蓝色的粒子为硫酸，中间黄色的固体为磷矿，为方便观察隐藏了水和磷酸分子]

Fig.7 Snapshot of the reaction under different sulfuric acid concentrations in the second stage [the white particle is CaSO4, the purple particle is eutectic phosphorus, the green particle is Ca(H2PO4)2, the dark blue particle is sulfuric acid, and the yellow solid in the middle is phosphate rock, which hides water and phosphoric acid molecules for convenient observation]

图8 100 ns时不同硫酸浓度下体系正面快照

Fig.8 Frontal snapshot of the system at different sulfuric acid concentrations at 100 ns

图9 不同硫酸浓度下分子数及比例随时间变化: (a)、(b)消耗磷矿分子; (c)、(d)未参与反应的磷矿分子

Fig.9 Molecular number and proportion change over time under different sulfuric acid concentrations: (a), (b) consumption of phosphate rock molecules; (c), (d) phosphate rock molecules not involved in the reaction

图10 不同硫酸浓度下各物质分子数随时间变化: （a）Ca(H2PO4)2；（b）共晶磷；（c）CaSO4；（d）磷矿表面覆盖率

Fig.10 Molecular number of each substance changes with time under different sulfuric acid concentrations: (a) Ca(H2PO4)2; (b) eutectic phosphorus; (c) CaSO4; (d) surface coverage of phosphate rock

图11 不同磷损失随硫酸浓度变化

Fig.11 Variation of phosphorus loss with sulfuric acid concentration

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二水湿法磷酸工艺中非水溶磷的分子动力学模拟

Molecular dynamics simulation of water-insoluble phosphorus in dihydrate wet-process phosphoric acid

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