Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures

2010 ◽  
Vol 132 (10) ◽  
pp. 104505 ◽  
Author(s):  
Xin Li ◽  
Yaoquan Tu ◽  
He Tian ◽  
Hans Ågren
Keyword(s):  
Metal Ions ◽  
Computer Simulations ◽  
Free Energies

Methods to extract interfacial free energies of flat and curved interfaces from computer simulations

2009 ◽  
Vol 177 (1) ◽  
pp. 103-127 ◽  
Author(s):  
M. Schrader ◽  
P. Virnau ◽  
D. Winter ◽  
T. Zykova-Timan ◽  
K. Binder
Keyword(s):  
Computer Simulations ◽  
Free Energies ◽  
Interfacial Free Energies

scholarly journals Confined Quantum Hard Spheres

Entropy ◽  
2021 ◽  
Vol 23 (6) ◽  
pp. 775
Author(s):  
Sergio Contreras ◽  
Alejandro Gil-Villegas
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Computer Simulations ◽  
Hard Spheres ◽  
Quantum Systems ◽  
Confined Space ◽  
Free Energies ◽  
Classical Systems ◽  
Accessible Volume ◽  
Theoretical Results

We present computer simulation and theoretical results for a system of N Quantum Hard Spheres (QHS) particles of diameter σ and mass m at temperature T, confined between parallel hard walls separated by a distance Hσ, within the range 1≤H≤∞. Semiclassical Monte Carlo computer simulations were performed adapted to a confined space, considering effects in terms of the density of particles ρ*=N/V, where V is the accessible volume, the inverse length H−1 and the de Broglie’s thermal wavelength λB=h/2πmkT, where k and h are the Boltzmann’s and Planck’s constants, respectively. For the case of extreme and maximum confinement, 0.5<H−1<1 and H−1=1, respectively, analytical results can be given based on an extension for quantum systems of the Helmholtz free energies for the corresponding classical systems.

scholarly journals Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

2021 ◽  
Author(s):  
Krishnan Thirumoorthy ◽  
Uday Kumar Padidela ◽  
Pothiappan Vairaprakash ◽  
Venkatesan Thimmakondu
Keyword(s):  
Metal Ions ◽  
Crown Ethers ◽  
Density Functional ◽  
Building Blocks ◽  
Binding Energies ◽  
Binding Affinities ◽  
Free Energies ◽  
Delta G ◽  
Cluster Methods ◽  
First Time

Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have<br>been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.

scholarly journals Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

2021 ◽  
Author(s):  
Krishnan Thirumoorthy ◽  
Uday Kumar Padidela ◽  
Pothiappan Vairaprakash ◽  
Venkatesan Thimmakondu
Keyword(s):  
Metal Ions ◽  
Crown Ethers ◽  
Density Functional ◽  
Building Blocks ◽  
Binding Energies ◽  
Binding Affinities ◽  
Free Energies ◽  
Delta G ◽  
Cluster Methods ◽  
First Time

Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have<br>been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.

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