有机膦系抑制方解石阶梯面生长的分子动力学研究

doi:10.19964/j.issn.1006-4990.2020-0525

Abstract

Abstract:

Organic phosphonic compounds are commonly used scale inhibitors in industrial cooling water system.Studying on the scale inhibition performance and mechanism of organic phosphonic acid scale inhibitors can provide reasonable theoreti-cal basis for the development and application of new scale inhibitors.The interaction mechanism between five organic phos-phine scale inhibitors and four steps of calcite in the process of industrial cooling water circulation was simulated by using the molecular dynamics （MD）method based on the PBC theoretical model.The results showed that the binding energy of organic phosphonic acid molecule and calcite（104） was minus,the process of interaction was exothermic reaction,and the scale in-hibitor molecule had well repressive effect on the growth of calcite（104）.Through calculating combining capacity,it could be obtained that the adsorption capacity of the scale inhibitor molecule from strong to weak was as fouows HDTMP,EDTMP,ATMP,NDP and AMP.It was observed that the organic phosphonic acid molecules were mainly adsorbed on the active growth point of the crystallo graphic plane that the position of the terminal corner of the stepped plane and the position of the stepped inflection point so that the active position of crystallization plane was occupied and the further growth of the crystal plane was restrained.Based on the binding energy data of organic phosphonic acid and step surface,the adsorption capacity of the four terminal step surfaces from strong to weak was as follows CO₃-CO₃,CO₃-Ca,Ca-CO₃,Ca-Ca,so the stability was stronger,the adsorption capacity was weaker.

Key words: organic phosphonate inhibitor, calcite, stepped surface, molecular dynamic

CLC Number:

TQ132.32

Chen Chunyu,Men Lijuan,Ju Dianchun,Guo Lei,Yao Fusheng,Zhang Qi,Yu Hongyu. Molecular dynamics study on inhibition of calcite stepped surfaces growth by organic phosphonates[J]. Inorganic Chemicals Industry, 2021, 53(8): 31-35.

Figures/Tables 7

Fig.1

Table 1

Fig.2

Fig.3

Fig.4

Table 2

Fig.5

References 36

[1]	Shirazi S, Lin C J, Chen D. Inorganic fouling of pressure-driven me-mbrane processes:A critical review[J]. Desalination, 2015, 367:135-147.
[2]	余晓宇. 浅谈化工企业循环冷却水的使用标准及阻垢缓蚀处理[J]. 中国石油和化工标准与质量, 2016, 36(7):8-9.
[3]	王树学. 试论循环冷却水系统的阻垢和缓蚀[J]. 清洗世界, 2020, 36(6):17-18.
[4]	张盼盼, 蒋利辉, 孙军萍, 等. 工业循环冷却水用阻垢缓蚀剂的研究进展[J]. 化学研究, 2018, 29(6):642-646.
[5]	任保勇. 石油和化工行业换热设备污垢问题与治理现状[J]. 清洗世界, 2013, 29(5):42-47.
[6]	刘海波, 徐榕, 刘殿博. 化工冷却循环水系统节能及实际应用研究[J]. 化工管理, 2019(36):65.
[7]	蔡琪芳, 秦双. 论阻垢剂在工业水处理中的应用[J]. 环境与发展, 2018, 30(11):70-72.
[8]	陈春钰. 七种含N有机膦系化合物的阻垢性能及其作用机理的MD研究[D]. 南京: 南京理工大学, 2013.
[9]	张巧玲, 赖川. 阻垢剂作用机理研究进展[J]. 四川文理学院学报, 2020, 30(2):18-23.
[10]	冯露. 新型阻垢剂的合成及其阻垢性能的研究[D]. 武汉: 武汉工程大学, 2015.
[11]	余嵘, 刘扬, 王增科, 等. SAS/AMPS/IA共聚物阻垢剂对CaCO₃微观形貌影响研究[J]. 当代化工, 2020, 49(3):529-533.
[12]	马浴铭. 碳酸钠溶液结晶抑制剂的制备与应用[J]. 无机盐工业, 2020, 52(8):63-65.
[13]	田晓文, 李萍, 李飞, 等. 一种新型无磷共聚物阻垢剂的研究[J]. 当代化工, 2014, 43(7):1265-1267.
[14]	Gill J S, Varsanik R G. Computer modeling of the specific match-ing between scale inhibitors and crystal structure of scale forming minerals[J]. Journal of Crystal Growth, 1986, 76:57-62. doi: 10.1016/0022-0248(86)90008-4
[15]	Shi W, Xia M, Lei W, et al. Molecular dynamics study of polyether polyamino methylene phosphonates as an inhibitor of anhydrite crystal[J]. Desalination, 2013, 322:137-143. doi: 10.1016/j.desal.2013.05.013
[16]	Shi W Y, Ding C, Yan J L, et al. Molecular dynamics simulation for interaction of PESA and acrylic copolymers with calcite crystal surfaces[J]. Desalination, 2012, 291:8-14. doi: 10.1016/j.desal.2012.01.019
[17]	Marine C, Caroline M D, Carlos N D. A kinetic monte carlo simula-tion study of synjournal variables and diffusion coefficients in early stages of silicate oligomerization[J]. Journal of Physics Chemistry C, 2015, 119(52):28871-28884. doi: 10.1021/acs.jpcc.5b07605
[18]	Franca J, Phillip J, Mark I O, et al. The interaction of EDTA with Barium Sulfate[J]. Journal of Colloid Interface Science, 2007, 316:553-561. doi: 10.1016/j.jcis.2007.09.005
[19]	贾玉柱. 工业循环水中阻垢缓蚀剂测定方法研究[D]. 济南: 山东大学, 2017.
[20]	蒋守红, 徐杰武. 有机膦酸阻碳酸钙垢性能研究[J]. 化学世界, 2013, 54(5):273-275.
[21]	肖丽华, 丁秋炜, 韩玉贵, 等. 聚酰胺-胺(PAMAM)树状大分子的合成与硅阻垢性能研究[J]. 精细石油化工, 2020, 37(4):42-47.
[22]	Nora H, De L, Cooper T G A computer modeling study of the inhi-biting effect of organic adsorbates on calcite crystal growth[J]. Cry-stal Growth & Design, 2004, 4(1):123-133.
[23]	Füger A, Konrad F, Leis A, et al. Effect of growth rate and pH on lithium incorporation in calcite[J]. Geochim et Cosmochim Acta, 2019, 248:14-24. doi: 10.1016/j.gca.2018.12.040
[24]	Wang X C, Zhang Q. Role of surface roughness in the wettability,surface energy and flotation kinetics of calcite[J]. Powder Techno-logy, 2020, 371:55-63.
[25]	Chen X Y, Teng F Z, Sanchez W R, et al. Experimental constraints on magnesium isotope fractionation during abiogenic calcite preci-pitation at room temperature[J]. Geochimica et Cosmochimica Acta, 2020, 281:102-117. doi: 10.1016/j.gca.2020.04.033
[26]	Diao Y J, Li A Q, Espinosa Marzal R M. Ion specific effects on the pressure solution of calcite single crystals[J]. Geochimica et Cos-mochimica Acta, 2020, 280:116-129.
[27]	Barkan Y, Paris G, Webb S M, et al. Sulfur isotope fractionation be-tween aqueous and carbonate-associated sulfate in abiotic calcite and aragonite[J]. Geochimica et Cosmochimica Acta, 2020, 280:317-339. doi: 10.1016/j.gca.2020.03.022
[28]	黄文艺, 马蓝宇, 程昊, 等. 氯化铝对碳酸钙结晶形貌的影响[J]. 无机盐工业, 2018, 50(1):20-23.
[29]	陈静, 许岗, 袁昕, 等. α-HgI₂晶体附着能的计算[J]. 西安工业大学学报, 2018, 38(6):608-613.
[30]	Guren M G, Putnis C V, Montes Hernandez G, et al. Direct imag-ing of coupled dissolution-precipitation and growth processes on calcite exposed to chromium-rich fluids[J]. Chemical Geology, 2020, 552.Doi: 10.1016/j.chemgeo.2020.119770.
[31]	Ji K, Arson C. Tensile strength of calcite/HMWM and silica/HMWM interfaces:A molecular dynamics analysis[J]. Construction and Building Materials, 2020, 251.Doi: 10.1016/j.conbuildmat.2020.118925
[32]	袁顺东, 王世燕, 卢贵武. 羧酸聚合物阻垢机理的分子动力学研究[J]. 青岛大学学报: 自然科学版, 2013, 26(3):32-37.
[33]	褚玉婷, 石文艳, 吕志敏, 等. ATMP及其取代物缓蚀阻垢机理的分子动力学研究[J]. 计算机与应用化学, 2011, 28(10):1270-1274.
[34]	夏明珠, 雷武, 戴林宏, 等. 膦系阻垢剂对碳酸钙阻垢机理的研究[J]. 化学学报, 2010, 68(2):143-148.
[35]	Chen S, Du A J, Yan C. Molecular dynamic investigation of the st-ructure and stress in crystalline and amorphous silicon during li-thiation[J]. Computational Materials Science, 2020, 183.Doi: 10.1016/j.commatsci.202.109811.
[36]	Wang G L, Feng Z J, Zheng Q C, et al. Molecular dynamics simula-tion of nano-polishing of single crystal silicon on non-continuous surface[J]. Materials Science in Semiconductor Processing, 2020, 118.Doi: 10.1016/j.mssp.2020.105168.

晶面	E_att（Total）	E_att（Electrostatic）	E_att（Vdw）
（104）	-1 552.95	-1 546.14	-6.81
（110）	-5 306.38	-5 355.96	49.57
（112）	-11 707.14	-11 755.50	48.36

有机磷化合物	△E
有机磷化合物	Ca-Ca	CO₃-CO₃	Ca-CO₃	CO₃-Ca	E_bind,cor
AMP	-971.8	-785.4	-1 019.5	-1 037.9	-932.6
NDP	-1 026.2	-911.6	-1 053.8	-1 070.1	-1 034.1
ATMP	-1 084.7	-961.8	-1 267.4	-2 375.9	-1 425.4
EDTMP	-1 261.1	-3 384.1	-1 376.1	-3 044.7	-1 723.6
HDTMP	-1 560.8	-3 589.3	-1 580.9	-3 398.8	-2 525.1

National Inorganic Salts Information Center

Inorganic Acid-Base-Salt Committee of CIESC

Molecular dynamics study on inhibition of calcite stepped surfaces growth by organic phosphonates

RichHTML

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 7

References 36

Related Articles 6

Metrics

Comments

Recommended 0

[1]	CHEN Yanmeng, MO Huiling, ZHONG Jiamei, YANG Pengfei, LAN Junfeng. Study on preparation process of porous calcium carbonate by carbonization [J]. Inorganic Chemicals Industry, 2023, 55(8): 102-108.
[2]	REN Wenzhi,QIANG Weili,LIAN Shijun,LAN Zhong. Ionic clusters and diffusion nucleation mechanism during crystallization of magnesium carbonate [J]. Inorganic Chemicals Industry, 2022, 54(3): 51-58.
[3]	Tan Tingting1，2，3，Zhong Jianchu1，2，3. Study on controllable synthesis of spherical calcium carbonate [J]. Inorganic Chemicals Industry, 2019, 51(12): 30-34.
[4]	LIANG Bo, HAN Feng-Lan. Crystal transformation of calcium carbonate micro-particles prepared from carbide slags [J]. INORGANICCHEMICALSINDUSTRY, 2016, 48(10): 63-.
[5]	JING Yan-Wei, NAI Xue-Ying, DANG Li, LI Wu, 吕Zhi-Hui . Research on purifying of calcium carbonate whiskers [J]. INORGANICCHEMICALSINDUSTRY, 2015, 47(7): 35-.
[6]	HUANG Qian-Jun, YANG Lu-Hua, WU Jian-Jun, FANG Ze-Jun, LI Zeng-Gao, LI Qiang. Preparation of high quality hydroxyapatite by two-stage neutralization method [J]. INORGANICCHEMICALSINDUSTRY, 2012, 44(4): 28-.