Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

Gaiduk, Alex P.; Zhang, Cui; Gygi, François; Galli, Giulia

doi:10.1016/j.cplett.2014.04.037

Cited by 80 publications

(111 citation statements)

References 66 publications

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“…Several RDFs published previously based on either Car-Parrinello (CP) MD or QM/MM MD are shown for comparison. [64][65][66][67][68] Both the location and the height of the first peak in the ion-oxygen RDF show very good agreement with CPMD or QM/MM MD for Na(lc)…”

Section: ∆Gmentioning

confidence: 56%

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Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Wang

2015

The Journal of Chemical Physics

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Simple non-polarizable potentials were developed for Na, and Br − using the adaptive force matching (AFM) method with ab initio MP2 method as reference. Our MP2-AFM force field predicts the solvation free energies of the four salts formed by the ions with an error of no more than 5%. Other properties such as the ion-water radial distribution functions, first solvation shell water tilt angle distributions, ion diffusion constants, concentration dependent diffusion constant of water, and concentration dependent surface tension of the solutions were calculated with this potential. Very good agreement was achieved for these properties. In particular, the diffusion constants of the ions are within 6% of experimental measurements. The model predicts bromide to be enriched at the interface in the 1.6M KBr solution but predicts the ion to be repelled for the surface at lower concentration. C 2015 AIP Publishing LLC. [http://dx

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Section: ∆Gmentioning

confidence: 56%

“…In case of Na + -O and Na + -H, the MP2(lc)-AFM shows the RDF between Na(lc) + -O and Na(lc) + -H as described in the text. Several previous published RDFs from CPMD and QM/MM simulations are labeled as PBE-D CPMD, 64 MP2 QM/MM, 65 PBE CPMD, 65 PBE QM/MM, 66 PBE0 AIMD, 67 and BLYP CPMD. 68 …”

Section: B Solvation Structuresmentioning

confidence: 99%

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Wang

2015

The Journal of Chemical Physics

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“…Ideally, one would like to perform fully ab initio QM (such as density functional theory (DFT) or perturbation theory (PT)) calculations on the solute molecule together with a larger number of solvent molecules. While there have been many fully ab initio molecular dynamics (AIMD) or Monte Carlo (MC) simulations on liquid water [25][26][27][28][29][30][31] and ion-water systems [32][33][34][35][36][37][38][39] reported, their routine use is still beyond the reach of most researchers, due to the substantial cost associated with computing the ab initio electronic structure for each configuration, and the enormous number of configurations required to adequately sample the configuration space. Even when feasible, AIMD simulations using DFT are not always guaranteed to produce accurate results for bulk liquid or solute-solvent systems as the quality of results depends heavily on the delicate interplay between the density functional and the dispersion correction employed, [40][41][42][43][44][45][46][47] while many PT methods are known to overestimate dispersion even for smaller systems.…”

Section: Introductionmentioning

confidence: 99%

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

Mao¹,

Shao

Dziedzic

et al. 2017

J. Chem. Theory Comput.

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The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH 3 , NH

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“…The concentration of Th 4+ in each system is 0.86 M; the concentration of counterions in each ThX 4 system is 3.44 M. For the single Th 4+ ion solution, i.e., when no counteranions are present, the charge at the metal center is neutralized by a uniform background charge of opposite sign: this is the socalled infinite dilution limit (hereafter, we refer to this system as the "dilute solution"). 22 The goals of these simulations are to probe the role of counteranions on the geometry of the solvent shell of Th…”

Section: ■ Introductionmentioning

confidence: 99%

Strengthening of the Coordination Shell by Counter Ions in Aqueous Th⁴⁺ Solutions

2016

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The presence of counterions in solutions containing highly charged metal cations can trigger processes such as ion-pair formation, hydrogen bond breakages and subsequent re-formation, and ligand exchanges. In this work, it is shown how halide (Cl − , Br − ) and perchlorate (ClO 4 − ) anions affect the strength of the primary solvent coordination shells around Th 4+ using explicit-solvent and finite-temperature ab initio molecular dynamics modeling methods. The 9-fold solvent geometry was found to be the most stable hydration structure in each aqueous solution. Relative to the dilute aqueous solution, the presence of the counterions did not significantly alter the geometry of the primary hydration shell. However, the free energy analyses indicated that the 10-fold hydrated states were thermodynamically accessible in dilute and bromide aqueous solutions within 1 kcal/mol. Analysis of the results showed that the hydrogen bond lifetimes were longer and solvent exchange energy barriers were larger in solutions with counterions in comparison with the solution with no counterions. This implies that the presence of the counterions induces a strengthening of the Th 4+ hydration shell.

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Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

Cited by 80 publications

References 66 publications

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

Strengthening of the Coordination Shell by Counter Ions in Aqueous Th⁴⁺ Solutions

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Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

Cited by 80 publications

References 66 publications

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions

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Strengthening of the Coordination Shell by Counter Ions in Aqueous Th⁴⁺ Solutions