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Continuous cephalosporin C purification: dynamic modelling and parameter validation
(Springer-verlagNew YorkEUA, 2002)
Comparison of the adsorption capacity of acetaminophen on sugarcane bagasse and corn cob by dynamic simulation
(2020)
Acetaminophen (ACT), an antipyretic analgesic, is one of the emerging pollutants that has been found in high concentrations in domestic and hospital wastewaters. This study 7the adsorption capacity of sugarcane bagasse ...
Adsorption dynamics of molecular nitrogen at an Fe(111) surface
(Royal Society of Chemistry, 2017-02)
We present an extensive theoretical study of N2 adsorption mechanisms on an Fe(111) surface. We combine the static analysis of a six-dimensional potential energy surface (6D-PES), based on ab initio density functional ...
Aflatoxin B1 adsorption/desorption dynamics in the presence of Lactobacillus rhamnosus RC007 in a gastrointestinal tract-simulated model
(Wiley Blackwell Publishing, Inc, 2019-01)
Aims: (i) To determine the aflatoxin B1 (AFB1) adsorption and desorption dynamics in the presence of Lactobacillus rhamnosus RC007 under simulated transit of AFB1 at each gastrointestinal tract (GIT—saliva, stomach and ...
Energy Dissipation Effects on the Adsorption Dynamics of N 2 on W(100)
(American Chemical Society, 2019-02)
Adsorption dynamics of N 2 on the W(100) surface is studied by means of quasi-classical trajectories making use of a six-dimensional potential energy surface obtained from density functional theory calculations. In our ...
The initial stage of OH adsorption on Ni(111)
(Elsevier Science Sa, 2019-01)
The adsorption of OH on Ni(111) has been investigated by a combination of density functional theory and classical molecular dynamics. At low coverage, the adsorption is strong, the adsorbate carries almost unit negative ...
Use of Ponkan mandarin peels as biosorbent for toxic metals uptake from aqueous solutions
(Elsevier Science BvAmsterdamHolanda, 2006)
Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics
(Wiley VCH Verlag, 2014-04-10)
The adsorption of OH on Pt(111) in alkaline solution has been investigated by a method that combines density functional theory, molecular dynamics, and quantum statistical mechanics. In particular, we have calculated the ...