Subunit contribution model for thermodynamic properties of borates and its application in hydrothermal synthesis of MgBO<sub>2</sub>(OH) nanowhiskers

ZHU Wancheng; ZHANG Xueyi; ZHANG Qiang; XIANG Lan; ZHU Shenlin

doi:10.3969/j.issn.0438-1157.2013.02.007

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Subunit contribution model for thermodynamic properties of borates and its application in hydrothermal synthesis of MgBO₂(OH) nanowhiskers

更新时间：2025-12-10

- Subunit contribution model for thermodynamic properties of borates and its application in hydrothermal synthesis of MgBO₂(OH) nanowhiskers
- CIESC Journal Issue 2, Pages: 443-451(2013)
- 作者机构：
  
  1. 清华大学化学工程系,北京,100084
  2. 曲阜师范大学化学工程系,山东曲阜,273165
  3. 化学工程联合国家重点实验室(清华大学),北京,100084
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2013.02.007
  CLC： Q131.1TQ132.3
- Online First：05 February 2013，
  
  Published：05 February 2013
- 稿件说明：
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ZHU Wancheng, ZHANG Xueyi, ZHANG Qiang, et al. Subunit contribution model for thermodynamic properties of borates and its application in hydrothermal synthesis of MgBO₂(OH) nanowhiskers[J]. CIESC Journal, 2013, (2): 443-451. DOI: 10.3969/j.issn.0438-1157.2013.02.007.
DOI：

ZHU Wancheng, ZHANG Xueyi, ZHANG Qiang, et al. Subunit contribution model for thermodynamic properties of borates and its application in hydrothermal synthesis of MgBO₂(OH) nanowhiskers[J]. CIESC Journal, 2013, (2): 443-451. DOI: 10.3969/j.issn.0438-1157.2013.02.007. DOI：

摘要

以MgCl2·6H2O、H3BO3、NaOH为原料

控制摩尔比Mg:B:Na=2:3:4

经室温共沉淀及水热转化(220～240℃

6.0～30.0 h)制得了单斜相MgBO2(OH)纳米晶须。借鉴机械混合模型、基团贡献法思想

根据质量守恒原则将硼酸镁盐按照复盐分子式进行基元拆分

通过引入校正因子k

利用复盐基元的基础热力学数据拟合建立了ΔfHm及ΔfGm等硼酸盐热力学基础数据估算的基元贡献模型

估算了共沉淀产物Mg7B4O13·7H2O及水热产物MgBO2(OH)不同温度下的ΔfHm、ΔfGm热力学数据

得到了25～100℃下共沉淀反应及25～250℃下水热转化的ΔrHm、ΔrGm。结果显示

共沉淀反应在室温条件下可自发进行

水热转化须借助一定温度条件方能自发实现

且反应趋势随水热温度升高时间延长而增大。该热力学基元贡献模型有望为其他结构复杂复盐化合物纳米结构的湿化学法控制合成分析及预测提供借鉴。

Abstract

Pure monoclinic MgBO2(OH) nanowhiskers were synthesized by room temperature co-precipitation followed by hydrothermal treatment at 220—240℃ for 6.0—30.0 h

using MgCl2·6H2O

H3BO3

and NaOH as raw materials with molar ratio of Mg:B:Na=2:3:4.Enlightened by mechanical mixture model and group contribution method

a novel subunit contribution model for the assessment of thermodynamic properties such as ΔfHm and ΔfGm of borates was developed

by introducing correction factor k and reasonably decomposing the complex double salt metal borates into constitutional subunits according to mass conservation.The as-developed model was utilized to assess ΔfHm and ΔfGm at various temperatures for precipitate Mg7B4O13·7H2O and hydrothermal product MgBO2(OH)

based on which the values of ΔrHm and ΔrGm of the co-precipitation of Mg7B4O13·7H2O and hydrothermal conversion to MgBO2(OH) were obtained.The results show that

the room temperature co-precipitation can occur spontaneously whereas the hydrothermal conversion can only be performed spontaneously at high temperature. The feasibility for the co-precipitation as well as the hydrothermal conversion turns to be higher with the increase in the temperature and time.The subunit contribution model is beneficial for the analysis and prediction of controllable synthesis of other complex double salt nanostructures via the soft-chemistry based method.

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Subunit contribution model for thermodynamic properties of borates and its application in hydrothermal synthesis of MgBO2(OH) nanowhiskers

DOI：10.3969/j.issn.0438-1157.2013.02.007

摘要

Abstract

关键词

Keywords

references

Subunit contribution model for thermodynamic properties of borates and its application in hydrothermal synthesis of MgBO₂(OH) nanowhiskers