论文标题
针对性应用中纳米多孔材料的高通量计算筛选
High-throughput computational screening of nanoporous materials in targeted applications
论文作者
论文摘要
由于它们的化学和结构多样性，纳米多孔材料可用于多种应用，包括流体分离，存储，异质性催化，药物输送等。已知的已知纳米多孔材料数量很大，已知的纳米多孔材料，以及更大的假设结构，计算筛选是一种有效的方法，可以找到当前最佳材料的有效方法。本评论重点介绍了在各种应用程序中高通量计算筛选的潜力。讨论了与筛查几种物质特性相关的成就和挑战，以对该领域的未来更广泛的看法。
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing number of known nanoporous materials, and the even bigger number of hypothetical structures, computational screening is an efficient method to find the current best-performing materials and to guide the design of future materials. This review highlights the potential of high-throughput computational screenings in various applications. The achievements and the challenges associated to the screening of several material properties are discussed to give a broader perspective on the future of the field.
