Like-Charge Ion Pairing in Water: An Ab Initio Molecular Dynamics Study of Aqueous Guanidinium Cations

2012 ◽  
Vol 3 (15) ◽  
pp. 2021-2024 ◽  
Author(s):  
Mario Vazdar ◽  
Frank Uhlig ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics

scholarly journals Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Alicia Schuitemaker ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Force Field ◽  
Ab Initio ◽  
Ion Pairs ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics ◽  
Carbonate Solutions ◽  
Multiple Binding ◽  
Carbonate Species

The speciation of calcium carbonate in water is important to the geochemistry of the world’s oceans and has ignited significant debate regarding the mechanism by which nucleation occurs. Here it is vital to be able to quantify the thermodynamics of ion pairing versus higher order association processes in order to distinguish between possible pathways. Given that it is experimentally challenging to quantify such species, here we determine the thermodynamics for ion pairing and multiple binding of calcium carbonate species using bias-enhanced molecular dynamics. In order to examine the uncertainties underlying these results, we have derived a new polarizable force field for both calcium carbonate and bicarbonate in water based on the AMOEBA model to compare against our earlier rigid-ion model, both of which are further benchmarked against ab initio molecular dynamics for the ion pair. Both force fields consistently indicate that the association of calcium carbonate ion pairs is stable, though with an equilibrium constant that is lower than for ion pairing itself.

scholarly journals Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Alicia Schuitemaker ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Force Field ◽  
Ab Initio ◽  
Ion Pairs ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics ◽  
Carbonate Solutions ◽  
Multiple Binding ◽  
Carbonate Species

The speciation of calcium carbonate in water is important to the geochemistry of the world’s oceans and has ignited significant debate regarding the mechanism by which nucleation occurs. Here it is vital to be able to quantify the thermodynamics of ion pairing versus higher order association processes in order to distinguish between possible pathways. Given that it is experimentally challenging to quantify such species, here we determine the thermodynamics for ion pairing and multiple binding of calcium carbonate species using bias-enhanced molecular dynamics. In order to examine the uncertainties underlying these results, we have derived a new polarizable force field for both calcium carbonate and bicarbonate in water based on the AMOEBA model to compare against our earlier rigid-ion model, both of which are further benchmarked against ab initio molecular dynamics for the ion pair. Both force fields consistently indicate that the association of calcium carbonate ion pairs is stable, though with an equilibrium constant that is lower than for ion pairing itself.

scholarly journals Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation

2018 ◽  
Vol 122 (29) ◽  
pp. 7394-7402 ◽  
Author(s):  
Maxime Pouvreau ◽  
Mateusz Dembowski ◽  
Sue B. Clark ◽  
Jacob G. Reynolds ◽  
Kevin M. Rosso ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics ◽  
Aluminum Speciation ◽  
New Challenges

scholarly journals Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Alicia Schuitemaker ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Force Field ◽  
Ab Initio ◽  
Ion Pairs ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics ◽  
Carbonate Solutions ◽  
Multiple Binding ◽  
Carbonate Species

The speciation of calcium carbonate in water is important to the geochemistry of the world’s oceans and has ignited significant debate regarding the mechanism by which nucleation occurs. Here it is vital to be able to quantify the thermodynamics of ion pairing versus higher order association processes in order to distinguish between possible pathways. Given that it is experimentally challenging to quantify such species, here we determine the thermodynamics for ion pairing and multiple binding of calcium carbonate species using bias-enhanced molecular dynamics. In order to examine the uncertainties underlying these results, we have derived a new polarizable force field for both calcium carbonate and bicarbonate in water based on the AMOEBA model to compare against our earlier rigid-ion model, both of which are further benchmarked against ab initio molecular dynamics for the ion pair. Both force fields consistently indicate that the association of calcium carbonate ion pairs is stable, though with an equilibrium constant that is lower than for ion pairing itself.

Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water

2013 ◽  
Vol 4 (23) ◽  
pp. 4177-4181 ◽  
Author(s):  
Eva Pluhařová ◽  
Ondrej Marsalek ◽  
Burkhard Schmidt ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantitative Description ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics
Sign in / Sign up

Export Citation Format

Share Document