Monte Carlo Studies of the Structure of Liquid Water and Dilute Aqueous Solutions

Beveridge, David L.; Mezei, Mihaly; Swaminathan, S.; Harrison, S. W.

doi:10.1021/bk-1978-0086.ch016

Cited by 10 publications

(6 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…(The unit of energy is ~=0.3169 kJ tool-1.) A similar conclusion was reached by Beveridge et al [26] using a Metropolis Monte Carlo simulation of 64, 155, and 216 ST2 water molecules, while an N-dependence was observed by Ladd [16] and Watts [11]. t E = 0.3169 kJ mo1-1.…”

Section: The Effect Of Cut-off Radius On the Liquid Propertiessupporting

confidence: 77%

See 1 more Smart Citation

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

1980

View full text Add to dashboard Cite

The structural and thermodynamic properties of water are studied using the force bias /Vlonte Carlo simulation. In particular for ST2 water, the effect of system size is examined with 27, 125 and 216 water molecules. The role played by the truncation of the intermolecular potential is analysed using two different truncations, the spherical cut-off and the cubic cut-off. Also a recent simulation with the Watts potential using Ewald summation by McDonald and Klein is compared with one employing the spherical cut-off. In all cases the angular correlation functions show a strong dependence on the type of boundary condition used, whereas the usual radial functions goo(r), goH(r) and grtH(r) do not depend much on the boundary conditions. Because of this dependence of angular correlations on the boundary conditions, care must be exercised in comparing simulation results from small systems to real experiments.

show abstract

Section: The Effect Of Cut-off Radius On the Liquid Propertiessupporting

confidence: 77%

“…One cannot overemphasize the importance of lengthy runs for measuring the specific heat. Several authors in the past have obtained misleading results regarding fluctuations from very small runs [26].…”

Section: The Effect Of Cut-off Radius On the Liquid Propertiesmentioning

confidence: 99%

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

1980

View full text Add to dashboard Cite

show abstract

“…It is interesting to note that recent Monte Carlo studies of aqueous solutions of alkali chlorides by Beveridge and coworkers [11] result in a chlorideoxygen RDF which agrees in the characteristic distances (R\, nvn, ? *M2 and /-m i) with the one shown in Fig.…”

Section: A) Radial Distribution Functionsmentioning

confidence: 81%

“…It resembles strongly the result for the LiJ solution and is significantly different from the one for other alkali chloride and alkali fluoride solutions, where <cos 6 wv/ (r)y starts also between 0.5 and 0.6, equivalent to about half of tetrahedral angle, but falls off much faster, reaching zero between 3 and 4 Ä and remains negative for larger distances [9]. This different behavior becomes obvious if it is discussed in connection with the quantity <M 2 )/iV, where M is defined by N M = 2m f (11) i and mi is the unit vector in the dipole moment direction of water molecule i. The sum extends over all the N = 200 water molecules in the basic cube.…”

Section: B) Orientation Of the Water Moleculesmentioning

confidence: 98%

A Molecular Dynamics Study of Aqueous Solutions. VIII. Improved Simulation and Structural Properties of a NH₄Cl Solution

Szász

Heinzinger

1979

Zeitschrift Für Naturforschung A

View full text Add to dashboard Cite

A molecular dynamics simulation of an aqueous ammonium chloride solution has been carried out at a mass density of 1.027 g/cm 3 , corresponding to a 2.2 m solution, and at a temperature of T = 301 K. The effective pair potentials are based on the ST2 model of water, a rigid tetrahedral four point charge model of NH4+ and a single point charge model of Cl~. The calculated structural properties of this solution are discussed and compared with those obtained for alkali halide solutions. The first hydration shell of the ammonium ion contains on the average eight water molecules, it has a more complex structure than the hydration shells of cations with spherical symmetry. The static orientational order of water dipole moments indicate a structure breaking ability of NHi + .

show abstract

“…Ensemble averages in the calculation of properties and in the structural analyses were formed from 100ÓÁT configurations after equilibration, chosen on the basis of the Metropolis method. General aspects of the calculations and related recent results are reviewed in ref 7 and 8 and literature cited therein.…”

mentioning

confidence: 99%

Cycloreversion reactions of phenylated cage compounds induced by electron transfer

Mukai¹,

Sato²,

Yamashita³

1981

J. Am. Chem. Soc.

View full text Add to dashboard Cite

In addition to the ring-opening reactions of cage compounds catalyzed with acid2 and metal ions,3 photochemically and thermally induced valence isomerizations between cyclic dienes and cage compounds are well documented.4•5 We have found that electron transfer both in the ground and excited states also can induce cycloreversion of certain cage compounds possessing phenyl groups. In this connection there are reported examples of ring-opening reactions of monocyclic phenylated cyclobutanes6 and cyclopropanes7 which proceed via electron-transfer reactions.

show abstract

Monte Carlo Studies of the Structure of Liquid Water and Dilute Aqueous Solutions

Cited by 10 publications

References 0 publications

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

A Molecular Dynamics Study of Aqueous Solutions. VIII. Improved Simulation and Structural Properties of a NH₄Cl Solution

Cycloreversion reactions of phenylated cage compounds induced by electron transfer

Contact Info

Product

Resources

About

Monte Carlo Studies of the Structure of Liquid Water and Dilute Aqueous Solutions

Cited by 10 publications

References 0 publications

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

A Molecular Dynamics Study of Aqueous Solutions. VIII. Improved Simulation and Structural Properties of a NH4Cl Solution

Cycloreversion reactions of phenylated cage compounds induced by electron transfer

Contact Info

Product

Resources

About

A Molecular Dynamics Study of Aqueous Solutions. VIII. Improved Simulation and Structural Properties of a NH₄Cl Solution