Steered molecular dynamics studies of the potential of mean force of a [Na.sup.+] or [K.sup.+] ion in a cyclic peptide nanotube

Article Abstract:

Steered molecular dynamics (SMD) simulations based on Jarzynski equality are carried out to avail the potential mean force (PMF) profiles of a single [Na.sup.+] or [K.sup.+] ion passing through a cyclic peptide nanotube cyclo[-[(D-Ala-Glu-D-Ala-Gln)].sub.2.sup-]], in water to determine the ion transport and conductance difference between these two ions. It is shown that the dynamics of ions inside the cyclic peptide nanotube varies from ion in bulk due to the interaction with the carbonyl groups and water in the tube.

Science & research, Potassium & Compounds, Research, Molecular dynamics, Structure, Nanotubes, Potassium compounds, Report

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(Sub 23)Na, (sub 29)Si, and (sub 13)C MAS NMR investigation of glass-forming reactions between Na(sub 2)Co(sub 3) and Sio(sub 2)

Article Abstract:

(Sub 23)Na, (sub 29)Si, and (sub 13)C magic-angle spinning (MAS) NMR spectroscopy investigate the glass-forming reactions between sodium carbonate (Na(sub 2)CO(sub 3)) and silica (Sio(sub 2)). The approach of the multinuclear MAS NMR with (sub 23)Na, (sub 29)Si, and (sub 13)C MAS NMR is used as a quantitative technique while investigating the intermediate crystalline and amorphous phases formed during the reaction to produce a glass.

Silicon Dioxide, Usage, Nuclear magnetic resonance spectroscopy

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Role of counterion condensation in the self-assembly of SDS surfactants at the water-graphite interface

Article Abstract:

Molecular dynamic simulations are used to study sodium dodecyl sulfate (SDS) adsorbed at the water-graphite interface. In aqueous SDS surfactants counterion condensation results in some hydrophobic surfactant tails exposed to water but substitution by larger cesium counterions the surfactant tails are shielded and the self assembled aggregate resemble a hemi-cylindrical structure.

Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Cesium, Analysis, Substitution reactions

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