Topics

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water.

08:00 EDT 24th March 2020 | BioPortfolio

Summary of "Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water."

Most classical non-polarizable ion potential models underestimate the solubility values of NaCl and KCl in water significantly. We determine Lennard-Jones (LJ) parameters of Na+, K+, and Cl- that reproduce the solubility as well as the hydration free energy in dilute aqueous solutions for three water potential models, SPC/E, TIP3P, and TIP4P/2005. The ion-oxygen distance in the solution and the cation-anion distance in salt are also considered in the parametrization. In addition to the target properties, the hydration enthalpy, hydration entropy, self-diffusion coefficient, coordination number, lattice energy, enthalpy of solution, density, viscosity, and number of contact ion pairs are calculated for comparison with 17 frequently used or recently developed ion potential models. The overall performance of each ion model is represented by a global score using a scheme that was originally developed for comparison of water potential models. The global score is better for our models than for the other 17 models not only because of the quite good prediction for the solubility but also because of the relatively small deviation from the experimental value for many of the other properties.

Affiliation

Journal Details

This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
Pages:

Links

DeepDyve research library

PubMed Articles [10052 Associated PubMed Articles listed on BioPortfolio]

Spontaneous Crystallization of a Supercooled Lennard-Jones Liquid: Molecular Dynamics Simulation.

The paper presents the results of molecular dynamics (MD) simulation of the kinetics of spontaneous crystallization of supercooled Lennard-Jones (LJ) liquid. In the study of nucleation the mean lifeti...

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters.

Molecular dynamics simulations are helpful tools for a range of applications, ranging from drug discovery to protein structure determination. The successful use of this technology largely depends on t...

Revealing the effect mechanism of NaCl on the rheological properties of dough of Chinese traditional hand-stretched dried noodles.

Chinese traditional hand-stretched dried noodle is very popular in China for its unique taste and flavor quality, and NaCl plays a vital role in its processing. The effects of NaCl (1%-6%, w/w) on rhe...

Alloy, Janus and core-shell nanoparticles: numerical modeling of their nucleation and growth in physical synthesis.

While alloy, core-shell and Janus binary nanoclusters are found in more and more technological applications, their formation mechanisms are still poorly understood, especially during synthesis methods...

Self-assembly of phosphocholine derivatives using the ELBA coarse-grained model: micelles, bicelles and reverse micelles.

The ELBA coarse-grained force field was originally developed for lipids and its water model is described as a single-site Lennard-Jones particle with electrostatics modeled by an embedded point-dipole...

Clinical Trials [4811 Associated Clinical Trials listed on BioPortfolio]

Efficacy of KCl Plus 0.9%NaCl Compare With KCl Plus 0.45%NaCl

evaluate efficacy and safety of IV administration of potassium chloride (KCl) plus 0.9%NaCl compare with KCl plus half-strength normal saline solution (0.45%NaCl) in correcting hypokalemia

A Comparison of the Effect of 1.5 Versus 3% NaCl on Brain Relaxation and Microcirculation

Hyperosmotic solutions of 1.5% and 3% NaCl are equally effective for brain relaxation and microcirculation during brain surgery. The effect of 1.5% NaCl on postoperative natremia and natri...

Comparison of Conservative and Operative Treatment of Jones Fracture

The study deals with the topic of treatment of Jones fracture, comparing surgical and conservative approach. The fracture occurs especially in highly active individuals.

Efficacy of Neuromuscular Bandage Technique Against Jones Technique After the Supraespinatus Muscle Tendon Suture

The suture of the supraspinatus tendon is a common surgery that requires physical therapy for back pain and functional impairment to such surgery. Kinesiotaping technique (KT) is being use...

Reduction in Infarct Size by Remote Per-postconditioning in Patients With ST-elevation Myocardial Infarction

- Trial objective: To test the hypothesis that remote per-postconditioning in connection with primary PCI will reduce myocardial infarct size patients with STEMI. - Trial Design:...

Medical and Biotech [MESH] Definitions

A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed)

Excessive URIC ACID or urate in blood as defined by its solubility in plasma at 37 degrees C; greater than 0.42mmol per liter (7.0mg/dL) in men or 0.36mmol per liter (6.0mg/dL) in women. This condition is caused by overproduction of uric acid or impaired renal clearance. Hyperuricemia can be acquired, drug-induced or genetically determined (LESCH-NYHAN SYNDROME). It is associated with HYPERTENSION and GOUT.

A phenotypic outcome (physical characteristic or disease predisposition) that is determined by more than one gene. Polygenic refers to those determined by many genes, while oligogenic refers to those determined by a few genes.

Functions constructed from a statistical model and a set of observed data which give the probability of that data for various values of the unknown model parameters. Those parameter values that maximize the probability are the maximum likelihood estimates of the parameters.

An abnormal protein with unusual thermosolubility characteristics that is found in the urine of patients with MULTIPLE MYELOMA.

Quick Search


DeepDyve research library

Searches Linking to this Article