ABSTRACT
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture applications. These simulations are based on the use of force fields and partial charges to model the interaction between the adsorbent molecules and the solid framework. The choice of the force field parameters and partial charges can significantly impact the results obtained, however, there are very few databases available to support a comprehensive impact evaluation. Here, we present a database of simulations of CO2 and N2 adsorption isotherms on 690 metal-organic frameworks taken from the CoRE MOF 2014 database. We performed simulations with two force fields (UFF and DREIDING), six partial charge schemes (no charges, Qeq, EQeq, MPNN, PACMOF, and DDEC), and three temperatures (273, 298, 323 K). The resulting isotherms compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms.
ABSTRACT
Early diagnosis and efficient treatment are of paramount importance to fighting cancers. Monitoring the foreign body response of a patient to treatment therapies also plays an important role in improving the care that cancer patients receive by their medical practitioners. As such, there is extensive research being conducted into ultrasensitive point-of-care detection systems and "smart" personalized anticancer drug delivery systems. Electrospun nanofibers have emerged as promising materials for the construction of nanoscale biosensors and therapeutic platforms because of their large surface areas, controllable surface conformation, good surface modification, complex pore structure, and high biocompatibility. Electrospun nanofibers are produced by electrospinning, which is a very powerful and economically viable method of synthesizing versatile and scalable assemblies from a wide array of raw materials. This review describes the theory of electrospinning, achievements, and problems currently faced in producing effective biosensors/drug delivery systems, in particular, for cancer diagnosis and treatment. Finally, insights into future prospects are discussed.
