In spite of the impending flattening of Moore’s law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost...In spite of the impending flattening of Moore’s law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost.Fortunately,advanced theoretical methods can be considered as alternatives to accurately and efficiently capture the structural and thermodynamic properties of complex inhomogeneous fluids.In the last decades,classical density functional theory(cDFT)has proven to be a sophisticated,robust,and efficient approach for studying complex inhomogeneous fluids.In this work,we present a pedagogical introduction to a broadly accessible open-source density functional theory software package named"an advanced theoretical tool for inhomogeneous fluids"(Atif)and of the underlying theory.To demonstrate Atif,we take three cases as examples using a typical laptop computer:(i)electric double-layer of asymmetric electrolytes;(ii)adsorptions of sequencedefined semiflexible polyelectrolytes on an oppositely charged surface;and(iii)interactions between surfaces mediated by polyelectrolytes.We believe that this pedagogical introduction will lower the barrier to entry to the use of Atif by experimental as well as theoretical groups.A companion website,which provides all of the relevant sources including codes and examples,is attached.展开更多
近年来,异构数据的转换和集成是企业应用集成(EAI)一个重要部分。对异构数据库之间的数据转换和共享也成为其主要研究方向之一。在参考了其他数据转换模型的基础上,提出了基于XML文件的数据转换模型DCMHD(Data Conversion Model of Hete...近年来,异构数据的转换和集成是企业应用集成(EAI)一个重要部分。对异构数据库之间的数据转换和共享也成为其主要研究方向之一。在参考了其他数据转换模型的基础上,提出了基于XML文件的数据转换模型DCMHD(Data Conversion Model of Heterogeneous Database)。通过模型自定义数据类型,数据库和数据库之间的数据转换可以简化为数据库与系统之间的数据转换,显著提高了系统的稳定性和可扩展性;并且采用XML作为传输介质,易于异构数据的传输和共享,最后给出了模型的主要实现。展开更多
基金financially supported by the National Natural Science Foundation of China(No.21973104)。
文摘In spite of the impending flattening of Moore’s law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost.Fortunately,advanced theoretical methods can be considered as alternatives to accurately and efficiently capture the structural and thermodynamic properties of complex inhomogeneous fluids.In the last decades,classical density functional theory(cDFT)has proven to be a sophisticated,robust,and efficient approach for studying complex inhomogeneous fluids.In this work,we present a pedagogical introduction to a broadly accessible open-source density functional theory software package named"an advanced theoretical tool for inhomogeneous fluids"(Atif)and of the underlying theory.To demonstrate Atif,we take three cases as examples using a typical laptop computer:(i)electric double-layer of asymmetric electrolytes;(ii)adsorptions of sequencedefined semiflexible polyelectrolytes on an oppositely charged surface;and(iii)interactions between surfaces mediated by polyelectrolytes.We believe that this pedagogical introduction will lower the barrier to entry to the use of Atif by experimental as well as theoretical groups.A companion website,which provides all of the relevant sources including codes and examples,is attached.
文摘近年来,异构数据的转换和集成是企业应用集成(EAI)一个重要部分。对异构数据库之间的数据转换和共享也成为其主要研究方向之一。在参考了其他数据转换模型的基础上,提出了基于XML文件的数据转换模型DCMHD(Data Conversion Model of Heterogeneous Database)。通过模型自定义数据类型,数据库和数据库之间的数据转换可以简化为数据库与系统之间的数据转换,显著提高了系统的稳定性和可扩展性;并且采用XML作为传输介质,易于异构数据的传输和共享,最后给出了模型的主要实现。
