Computational Chemistry Methods for Nanoporous Materials
نویسندگان
چکیده
منابع مشابه
Computational Chemistry Methods for Nanoporous Materials
We present here the computational chemistry methods our group uses to investigate the physical and chemical properties of nanoporous materials and adsorbed fluids. We highlight the multiple time and length scales at which these properties can be examined and discuss the computational tools relevant to each scale. Furthermore, we include the key points to considerupsides, downsides, and possibl...
متن کاملComputational Chemistry Toolkit for Energetic Materials Design
A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insen...
متن کاملNovel machine learning methods for computational chemistry
The experimental assessment of absorption, distribution, metabolism, excretion, toxicity and related physiochemical properties of small molecules is counted among the most timeand cost-intensive tasks in chemical research. Computational approaches, such as machine learning methods, represent an economic alternative to predict these properties, however, the limited accuracy and irregular error r...
متن کاملComputational materials chemistry at the nanoscale
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular dynamics (MD) simulations on nanoscale assemblies of such materials as carbon nanotubes, diamond surfaces, metal alloy nanowires, and ceramics. We also include here the results of nonequilibrium MD simul...
متن کاملNanoporous materials.
The current review article attempts to cover the field of nanoporous materials, thereby materials with voids of the order of 1 nm to 100 nm or even larger. Concepts, that have an effect on a more general basis, are introduced and the common features among the different classes of nanoporous materials are demonstrated enabling understanding their formation and stability. It is seen that the most...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemistry of Materials
سال: 2016
ISSN: 0897-4756,1520-5002
DOI: 10.1021/acs.chemmater.6b02994