• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling
【24h】

Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling

机译：从298.15至328.15 k和2至50巴的超薄聚砜膜的物理性质和气体运输研究：原子分子模拟和经验造型

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Elucidation of ultrathin polymeric membrane at the laboratory scale is complicated at different operating conditions due to limitation of instruments to obtainin situmeasurement data of membrane physical properties. This is essential since their effects are reversible. In addition, tedious experimental work is required to collect gas transport data at varying operating conditions. Recently, we have proposed a validated Soft Confining Methodology for Ultrathin Films that can be used to simulate ultrathin polysulfone (PSF) membranes upon confinement limited to 308.15 K and 2 bars. In industry application, these ultrathin membranes are operated within 298.15-328.15 K and up to 50 bars. Therefore, our proposed methodology using computational chemistry has been adapted to circumvent limitation in experimental study by simulating ultrathin PSF membranes upon confinement at different operating temperatures (298.15 to 328.15 K) and pressures (2 to 50 bar). The effect of operating parameters towards non-bonded and potential energy, free volume, specific volume and gas transport data (e.g.solubility and diffusivity) for oxygen and nitrogen of the ultrathin films has been simulated and collected using molecular simulation. Our previous empirical equations that have been confined to thickness dependent gas transport properties have been modified to accommodate the effect of operating parameters. The empirical equations are able to provide a good quantitative characterization withR(2)>= 0.99 consistently, and are able to be interpolated to predict gas transport properties within the range of operating conditions. The modified empirical model can be utilized in process optimization studies to determine optimal membrane design for typical membrane specifications and operating parameters used in industrial applications.
机译：由于仪器的限制，在不同的操作条件下，在实验室规模阐明的超薄聚合物膜在膜物理性质的SitumeSurement数据的限制中，在不同的操作条件下复杂化。这是必不可少的，因为它们的效果是可逆的。此外，需要繁琐的实验工作来收集在不同的操作条件下的气体传输数据。最近，我们提出了一种用于超薄膜的验证的软限制方法，其可用于模拟限制为308.15k和2巴的限制超薄聚砜（PSF）膜。在工业应用中，这些超薄膜在298.15-328.15 k内运行，最高可达50巴。因此，我们使用计算化学的提出方法已经适用于通过在不同操作温度（298.15至328.15k）和压力下限制时模拟超薄PSF膜的实验研究的限制。使用分子模拟模拟并收集了用于氧气和氮的非粘结和势能，自由体积，特异性体积和气体传输数据（例如溶血性和扩散性）的效果​​。我们以前限制在厚度依赖性气体传输性能的经验方程被修改以适应操作参数的影响。经验方程能够始终如一地提供良好的定量表征（2）> = 0.99，并且能够插入以预测操作条件范围内的气体运输性质。改进的经验模型可用于工艺优化研究，以确定用于典型膜规格的最佳膜设计和工业应用中使用的操作参数。

著录项

  • 来源
    《RSC Advances》 |2020年第54期|共23页
  • 作者

    Lock S. S. M.; Lau K. K.; Jusoh Norwahyu; Shariff A. M.; Yeong Y. F.; Yiin Chung Loong; Taqvi Syed Ali Ammar;

  • 作者单位

    Univ Teknol Petronas Dept Chem Engn CO2 Res Ctr CO2RES Seri Iskandar 32610 Perak Malaysia;

    Univ Teknol Petronas Dept Chem Engn CO2 Res Ctr CO2RES Seri Iskandar 32610 Perak Malaysia;

    Univ Teknol Petronas Dept Chem Engn CO2 Res Ctr CO2RES Seri Iskandar 32610 Perak Malaysia;

    Univ Teknol Petronas Dept Chem Engn CO2 Res Ctr CO2RES Seri Iskandar 32610 Perak Malaysia;

    Univ Teknol Petronas Dept Chem Engn CO2 Res Ctr CO2RES Seri Iskandar 32610 Perak Malaysia;

    Univ Malaysia Sarawak Dept Chem Engn &

    Energy Sustainabil Fac Engn Kota Samarahan 94300 Sarawak Malaysia;

    NED Univ Engn &

    Technol Dept Chem Engn Karachi 75270 Pakistan;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号