Water and Ethanol in Ferrierite at High Pressure - supporting data

Supporting data for article:"Irreversible Conversion of a Water–Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure"published in:Angewandte ChemieDOI: 10.1002/anie.201610949 and 10.1002/ange.201610949<br>Contents:1) pdb file with the coordinates of the calculated optimized structure of Si-FER(4EtOH)(8H2O) at P=0.84 GPa2) pdb file of the calculated optimized structure of Si-FER(4EtOH)(8H2O) at P=Pamb(rev)3) supporting information pdf file containing: - description of the experimental procedure and further experimental results - description of the computational procedure - Computational data on the first-principles molecular dynamics simulations - discussion of the results and perspectives<br>Popular summary of the paper at:https://goo.gl/HxR831<br><br>Blog post explaining this paper:https://yourmoleculardreams.blog/2017/01/18/under-pressure-from-chaos-to-order/<br><br>News article in MRS Bulletin covering this research work:https://www.cambridge.org/core/journals/mrs-bulletin/article/div-classtitlehigh-pressure-and-small-spaces-create-order-from-disorderdiv/7DDFCC976A75CAC0684F7C8DD6723596/core-reader<br>本数据集为发表于《德国应用化学》（Angewandte Chemie）、DOI编号为10.1002/anie.201610949与10.1002/ange.201610949的论文《压力下疏水沸石中水-乙醇溶液不可逆转变为交替超分子单元的有序二维网络》的配套支撑数据。 数据集包含以下内容： 1) 压力为0.84 GPa时，Si-FER(4EtOH)(8H₂O)经计算优化得到的结构坐标PDB文件 2) 可逆常压（Pamb(rev)）条件下，Si-FER(4EtOH)(8H₂O)经计算优化得到的结构坐标PDB文件 3) 包含如下内容的支撑信息PDF文件： - 实验流程说明与补充实验结果 - 计算流程详解 - 第一性原理分子动力学模拟相关计算数据 - 研究结果讨论与未来展望 论文通俗解读：https://goo.gl/HxR831 解析该论文的博文：https://yourmoleculardreams.blog/2017/01/18/under-pressure-from-chaos-to-order/ 《MRS Bulletin》刊载本研究的新闻报道：https://www.cambridge.org/core/journals/mrs-bulletin/article/div-classtitlehigh-pressure-and-small-spaces-create-order-from-disorderdiv/7DDFCC976A75CAC0684F7C8DD6723596/core-reader