Classical molecular dynamics computer simulations have been used to investigate the thermodynamics and kinetics of sodium chloride association in polarizable water. The make use three-site water model Dang [J. Chem. Phys. 97, 2659 (1992)], which accurately reproduces many bulk properties. model’s static dielectric constant relaxation behavior calculated found be reasonable agreement with experimental results. ion–water interaction potentials constructed through fitting both gas-phase binding...

The molecular dynamics computer simulation technique is used to develop a rigid, four-site polarizable model for water. suggested reasonably describes the important properties of water clusters, thermodynamic and structural liquid liquid/vapor interface minimum energy configurations binding energies these clusters are in reasonable agreement with accurate electronic structure calculations. predicts that trimer, tetramer, pentamer have cyclic planar structures. A prismlike predicted be lowest...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions 18-Crown-6 Ether: A Molecular Dynamics StudyLiem X. DangCite this: J. Am. Chem. Soc. 1995, 117, 26, 6954–6960Publication Date (Print):July 1, 1995Publication History Published online1 May 2002Published inissue 1 July 1995https://pubs.acs.org/doi/10.1021/ja00131a018https://doi.org/10.1021/ja00131a018research-articleACS PublicationsRequest reuse permissionsArticle...

The molecular structure of the interfacial regions aqueous electrolytes is poorly understood, despite its crucial importance in many biological, technological, and atmospheric processes. A long-term controversy pertains between standard picture an ion-free surface layer strongly ion specific behavior indicating cases significant propensities simple inorganic ions for interface. Here, we present a unified consistent view air/solution interface containing monovalent ions. Molecular dynamics...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTIon solvation in polarizable water: molecular dynamics simulationsLiem X. Dang, Julia E. Rice, James Caldwell, and Peter A. KollmanCite this: J. Am. Chem. Soc. 1991, 113, 7, 2481–2486Publication Date (Print):March 1, 1991Publication History Published online1 May 2002Published inissue 1 March 1991https://pubs.acs.org/doi/10.1021/ja00007a021https://doi.org/10.1021/ja00007a021research-articleACS PublicationsRequest reuse permissionsArticle...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTImplementation of nonadditive intermolecular potentials by use molecular dynamics: development a water-water potential and water-ion cluster interactionsJames Caldwell, Liem X. Dang, Peter A. KollmanCite this: J. Am. Chem. Soc. 1990, 112, 25, 9144–9147Publication Date (Print):December 1, 1990Publication History Published online1 May 2002Published inissue 1 December...

Molecular dynamics computer simulations have been used to explore the structural and dynamical properties of water's liquid/vapor interface using simple extended point charge (SPC/E) model. Comparisons existing experimental simulation data suggest that SPC/E potential energy function provides a semiquantitative description this interface. The orientation H2O molecules at is found be bimodal in nature. self-diffusion constant water calculated larger surface than bulk.

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSimple intramolecular model potentials for waterLiem X. Dang and B. Montgomery. PettittCite this: J. Phys. Chem. 1987, 91, 12, 3349–3354Publication Date (Print):June 1, 1987Publication History Published online1 May 2002Published inissue 1 June 1987https://pubs.acs.org/doi/10.1021/j100296a048https://doi.org/10.1021/j100296a048research-articleACS PublicationsRequest reuse permissionsArticle Views1049Altmetric-Citations240LEARN ABOUT THESE...

We have carried out extensive molecular dynamics simulations to study the electrostatic surface potentials and mechanism of iodide binding liquid/vapor interface water using both nonpolarizable polarizable potential models. Both simulated are negative with a value about −0.50 ± 0.01 V. The results compared experimental estimates ranging from −1.1 V 0.4 This paper contributes better understanding mechanisms ion water. A free energy minimum was observed near Gibbs dividing for that employed In...

Nonadditive intermolecular potentials for ion–H2O and ion–(H2O)2 complexes (ion=Li+ F− ) were derived using molecular-dynamics methods. The successive H2O binding energies structural properties of Li+(H2O)n F−(H2O)n (n=3–6) clusters, including simulations aqueous ionic solutions, examined these potential parameters. results reproduce well-observed solvation enthalpies as well ions. For n<5, water molecules distributed almost symmetrically around the Li+ ion, while preferred to cluster...

The results of an improved version a nonadditive intermolecular model for water that explicitly includes the polarization energy are reported. original polarizable potential (POL1), upon which is based, was developed by Caldwell, Dang, and Kollman [J. Am. Soc. Chem. 112, 9144 (1990)]. To improve POL1 model, we new set atomic polarizabilities reproduce experimental molecular polarizability using atom–dipole interaction (Applequist, Carl, Fung 94, 2952 (1972)]). Using polarizabilities,...

We have performed extensive classical molecular dynamics simulations to examine the transport mechanisms of I-, Br-, Cl-, and Na+ ions across liquid/vapor interface water. The potentials mean force were calculated using constrained approach polarizable potential models used describe interactions among species. simulated found be different, depending on type anion. larger I- Br- anions bind more strongly water than that smaller Cl- ion. It is important note most gas phase solution properties...

In this paper, we present the first calculations, based on molecular dynamics techniques, of vertical electron binding energies for ionic clusters I−(H2O)n, (n=1–15). these studies, employ polarizable water model developed recently by Dang [J. Chem. Phys. 97, 2659 (1992)]. We construct ion–water potential so that successive clusters, hydration enthalpy, and structural properties aqueous solution agree with results obtained from experiments. The simulated compare well recent data...

Aqueous-phase mediated chemical reactions with dissolved CO2 have long been considered the principal if not only reactive process supporting mineralization basalt and other reservoir rocks caprocks in deep geologic sequestration systems. This is surprising given quite high solubility of aqueous phase ample evidence from natural systems reactivity CO2charged waters a variety silicate minerals. In contrast, comparatively scant attention has directed at water solvated liquid supercritical CO2,...

The solvation properties of a chlorine ion in small water clusters are investigated using state-of-the-art statistical mechanics. simulations employ the polarizable model developed recently by Dang [J. Chem. Phys. 97, 2659 (1992)]. ion–water interaction potentials defined such that successive binding energies for ionic clusters, and enthalpy, bulk vertical energy, structural aqueous solution agree with best available results obtained from experiments. Simulated electron Cl−(H2O)n, (n=1–6)...

Hydrophobic solid surfaces have been found to promote the formation of gas hydrates effectively and thus help realize immense potential applications in many sectors such as energy supply, storage transportation, separation, CO2 sequestration. Despite well-known effectiveness, molecular mechanism behind promotion effect has not thoroughly understood. In this work, we used both simulation experimental means gain insights into microscopic level influence hydrophobic on hydrate formation. On one...

The results from molecular dynamics simulations of the equilibrium properties CCl4–H2O liquid–liquid interface at room temperature are presented. interactions between H2O–H2O, H2O–CCl4, and CCl4–CCl4 described using polarizable potential models developed in our laboratory. To knowledge, this work is first interfacial that explicitly includes nonadditive polarization effects. Molecular a 300 ps simulation following an extensive equilibration process indicate liquid very stable, density...

A comparative study of OH, O3, and H2O equilibrium aqueous solvation gas-phase accommodation on liquid water at 300 K is performed using a combination ab initio calculations molecular dynamics simulations. Polarizable force fields are developed for the interaction potential OH O3 with water. The free energy profiles transfer from gas phase to bulk exhibit pronounced minimum surface, but no barrier in liquid. calculated surface excess each oxidant comparable experimental values short chain,...

Interaction of the hydroxyl radical with liquid water surface was studied using classical molecular dynamics computer simulations. From a series scattering trajectories, thermal and mass accommodation coefficients OH on at 300 K were determined to be 0.95 0.83, respectively. The calculated free energy profile for transfer across air-water interface exhibits minimum in interfacial region, adsorbtion (DeltaGa) being about 1 kcal/mol more negative than hydration (DeltaGs). propensity manifests...

A review is presented on recent progress of the application molecular dynamics simulation methods with inclusion polarizability for understanding aqueous interfaces. Comparisons among a variety models, including those based density functional theory neat air-water interface, are given. These results used to describe effect modeling microscopic structure comparisons spectroscopic studies. Also, contribution polarization electrostatic potential across interface elucidated. Finally, importance...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTFree energy of association the 18-crown-6:K+ complex in water: a molecular dynamics simulationLiem X. Dang and Peter A. KollmanCite this: J. Am. Chem. Soc. 1990, 112, 15, 5716–5720Publication Date (Print):July 1, 1990Publication History Published online1 May 2002Published inissue 1 July 1990https://pubs.acs.org/doi/10.1021/ja00171a006https://doi.org/10.1021/ja00171a006research-articleACS PublicationsRequest reuse permissionsArticle...

This paper presents recent advances in the use of molecular simulations and extended X-ray absorption fine structure (EXAFS) spectroscopy, which enable us to understand solvated ions solution. We report discuss EXAFS spectra related properties governing solvation processes different water methanol. Molecular dynamics (MD) trajectories are coupled electron scattering generate MD-EXAFS spectra, found be very good agreement with corresponding experimental measurements. From these simulated...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTFree energy calculations on protein stability: Thr-157 .fwdarw. Val-157 mutation of T4 lysozymeLiem X. Dang, Kenneth M. Merz Jr., and Peter A. KollmanCite this: J. Am. Chem. Soc. 1989, 111, 22, 8505–8508Publication Date (Print):October 1, 1989Publication History Published online1 May 2002Published inissue 1 October 1989https://doi.org/10.1021/ja00204a027RIGHTS & PERMISSIONSArticle Views456Altmetric-Citations96LEARN ABOUT THESE METRICSArticle Views...