scholarly journals Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole–quadrupole–octupole water model

2010 ◽  
Vol 499 (4-6) ◽  
pp. 219-225 ◽  
Author(s):  
Jerez A. Te ◽  
Toshiko Ichiye
2012 ◽  
Vol 137 (4) ◽  
pp. 044511 ◽  
Author(s):  
Marielle Soniat ◽  
Steven W. Rick

2021 ◽  
Vol 24 (3) ◽  
pp. 33604
Author(s):  
T. Urbic

We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations. This model has previously been shown to qualitatively predict the volume anomalies of pure water and the free energy, enthalpy, entropy, heat capacity, and volume change in order to insert a nonpolar solute into water. Here, we extended the studies of solvation of nonpolar solute to examine the pressure dependence and broader range of temperature and size dependence. The model shows two different mechanisms, one for the solvation of large nonpolar solutes bigger than water and the second for smaller solutes.


2019 ◽  
Author(s):  
Zak E. Hughes ◽  
emmanuel ren ◽  
Joseph C. R. Thacker ◽  
benjamin symons ◽  
arnaldo silva ◽  
...  

This is the first time that kriging models of any system (here the water monomer) are interacting with each other. The kriging models predict the multipole moments as well as the internal energies (steric, Coulombic and exchange) of each atom in water. As a result fully polarisable simulations of water clusters, with multipolar electrostatics is now possible.This advance is a first important step in the establishment of a water potential for the quantum topological force field FFLUX.


ChemPhysChem ◽  
2021 ◽  
Author(s):  
Arturo Sauza-de la Vega ◽  
Tomás Rocha-Rinza ◽  
José Manuel Guevara-Vela

2019 ◽  
Author(s):  
Zak E. Hughes ◽  
emmanuel ren ◽  
Joseph C. R. Thacker ◽  
benjamin symons ◽  
arnaldo silva ◽  
...  

This is the first time that kriging models of any system (here the water monomer) are interacting with each other. The kriging models predict the multipole moments as well as the internal energies (steric, Coulombic and exchange) of each atom in water. As a result fully polarisable simulations of water clusters, with multipolar electrostatics is now possible.This advance is a first important step in the establishment of a water potential for the quantum topological force field FFLUX.


1974 ◽  
Vol 22 ◽  
pp. 193-203
Author(s):  
L̆ubor Kresák

AbstractStructural effects of the resonance with the mean motion of Jupiter on the system of short-period comets are discussed. The distribution of mean motions, determined from sets of consecutive perihelion passages of all known periodic comets, reveals a number of gaps associated with low-order resonance; most pronounced are those corresponding to the simplest commensurabilities of 5/2, 2/1, 5/3, 3/2, 1/1 and 1/2. The formation of the gaps is explained by a compound effect of five possible types of behaviour of the comets set into an approximate resonance, ranging from quick passages through the gap to temporary librations avoiding closer approaches to Jupiter. In addition to the comets of almost asteroidal appearance, librating with small amplitudes around the lower resonance ratios (Marsden, 1970b), there is an interesting group of faint diffuse comets librating in characteristic periods of about 200 years, with large amplitudes of about±8% in μ and almost±180° in σ, around the 2/1 resonance gap. This transient type of motion appears to be nearly as frequent as a circulating motion with period of revolution of less than one half that of Jupiter. The temporary members of this group are characteristic not only by their appearance but also by rather peculiar discovery conditions.


2001 ◽  
Vol 29 (3) ◽  
pp. 375-385 ◽  
Author(s):  
G. M. Mantrova ◽  
E. V. Bogdanov
Keyword(s):  

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