Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study
ACS Omega ( IF 3.7 ) Pub Date : 2020-09-22 , DOI: 10.1021/acsomega.0c04012 Hongxin Qiu 1 , Zherui Chen 1 , Guanghui Wang 1
ACS Omega ( IF 3.7 ) Pub Date : 2020-09-22 , DOI: 10.1021/acsomega.0c04012 Hongxin Qiu 1 , Zherui Chen 1 , Guanghui Wang 1
Affiliation
|
Molecular dynamics simulations and experiments were used to study the influence of dodecyl trimethyl ammonium bromide (DTAB) on the migration of water molecules in the pores of lignite. To simulate the accuracy, 13C NMR was used to confirm the structure of Shengli lignite. It was found through adsorption experiments that DTAB reduces the specific surface area and pore volume of lignite. Molecular simulations indicate that the lignite and water molecules are primarily connected by hydrogen bonding. DTAB impedes the movement of water molecules in the pores of lignite and the storage space of compressed water molecules. Water molecules are mainly present in the pores of lignite in a posture parallel to the XOY plane, which facilitates the formation of hydrogen-bonding networks. However, this also leads to a decrease in the mobility of water molecules. Experimental and simulation results show that DTAB can enter lignite pores, reducing the water absorption in lignite. This is highly significant for the processing and utilization of lignite.
中文翻译：
十二烷基三甲基溴化铵对褐煤孔隙中水分子迁移的影响实验与分子模拟研究
采用分子动力学模拟和实验研究了十二烷基三甲基溴化铵（DTAB）对褐煤孔隙中水分子迁移的影响。为了模拟准确性，使用13 C NMR 来确认胜利褐煤的结构。通过吸附实验发现DTAB降低了褐煤的比表面积和孔容。分子模拟表明，褐煤和水分子主要通过氢键连接。 DTAB阻碍褐煤孔隙中水分子的运动和压缩水分子的储存空间。水分子主要以平行于XOY平面的姿态存在于褐煤孔隙中，有利于氢键网络的形成。然而，这也导致水分子的流动性降低。实验和模拟结果表明，DTAB可以进入褐煤孔隙，降低褐煤的吸水率。这对于褐煤的加工利用具有重要意义。
更新日期：2020-10-06
中文翻译：
十二烷基三甲基溴化铵对褐煤孔隙中水分子迁移的影响实验与分子模拟研究
采用分子动力学模拟和实验研究了十二烷基三甲基溴化铵（DTAB）对褐煤孔隙中水分子迁移的影响。为了模拟准确性，使用13 C NMR 来确认胜利褐煤的结构。通过吸附实验发现DTAB降低了褐煤的比表面积和孔容。分子模拟表明，褐煤和水分子主要通过氢键连接。 DTAB阻碍褐煤孔隙中水分子的运动和压缩水分子的储存空间。水分子主要以平行于XOY平面的姿态存在于褐煤孔隙中，有利于氢键网络的形成。然而，这也导致水分子的流动性降低。实验和模拟结果表明，DTAB可以进入褐煤孔隙，降低褐煤的吸水率。这对于褐煤的加工利用具有重要意义。
京公网安备 11010802027423号