Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...

An adsorption system driven by solar heat or waste heat can help to eliminate the use of ozone depletion substances, such as chlorofluorocarbons (CFCs) and hydro-chlorofluorocarbons (HCFCs). In recent years, adsorption system has witnessed an increasing interest in many fields due to the fact that this system is quiet, long lasting, cheap to maintain and environmentally benign. Although adsorpt...

The Henry constant and the isosteric heat of adsorption at zero loading in a carbon nanotube bundle are studied with Monte Carlo integration for the adsorption of gases over a range of temperatures. The spacing between nanotubes in a bundle is determined from the minimization of potential energy of interaction between these tubes. We study different tube configurations with bundles of 2, 3, 4 a...

A metal-organic framework (MOF) for reversible alteration of guest molecule adsorption, here carbon dioxide, upon photochemical or thermal treatment has been discovered. An azobenzene functional group, which can switch its conformation upon light irradiation or heat treatment, has been introduced to the organic linker of a MOF. The resulting MOF adsorbs different amount of CO(2) after UV or hea...

Grand-canonical Monte Carlo simulations and adsorption experiments are conducted to understand the adsorption of CO2 onto bundles of 3D aligned double-walled carbon-nanotubes of diameter 5 nm at 303 K. The simulation of partial adsorption isotherms, i.e., only inner tube volume, only interstices between tubes, and unrestricted, allows a breakdown of the experimental adsorption isotherms into co...

Abm'aet--The salient features that determine the possible use of a water vapour-zeolite 13X system as a method of energy storage were investigated. Cycling studies over two months revealed no decrease in water capacity nor any structural deterioration. The rate at which water could be desorbed in a static situation was determined at various temperatures from 110 to 250°C. The adsorption isother...

The extremely short range of atomic forces limits the effectiveness of adsorptive forces to a region within an atomic diameter of the surface.' Furthermore, the portions of this force region directly overlying the surface atoms would be the seat of forces enormously more intense than the regions in between these atoms. Such a structure of the adsorptive forces leads to the conception that the s...

A scheme is presented for calculating the heats of formation of adsorbed species on metal surfaces using only two pieces of gas phase data, both of which are available from either theory or experiment. Using this quasiempirical valence bond (QVB) approach, heats of adsorption and adsorbate-surface bond strengths can be estimated, yielding predictions of surface thermochemistry and reaction mech...

In this work, we address the question of which thermodynamic factors determine the deliverable capacity of methane in nanoporous materials. The deliverable capacity is one of the key factors that determines the performance of a material for methane storage in automotive fuel tanks. To obtain insights into how the molecular characteristics of a material are related to the deliverable capacity, w...