Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Effects of the polarizability and water density constraint on the structure of water near charged surfaces: Molecular dynamics simulations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10491-10495 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: To understand how the inclusion of explicit polarizability into water interaction potential changes the structure of water next to a charged metallic surface we compared the results from the simulations using polarizable point charge model and simple point charge model. To study the effect of density constraints we also performed simulations of water next to hydrophobic walls and metal walls. In these simulations the water density was not predetermined, but regulated itself during the run. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481683
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Dielectric constant of water at high electric fields: Molecular dynamics study (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7935-7942 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics computer simulations have been carried out for water enclosed between Pt(111) surfaces at high external electric fields. The dielectric constant of water as a function of electric fields has been calculated. Two-dimensional Ewald summation technique has been used for the calculation of long-range Coulombic forces. Simulations with a larger distance between walls, different surfaces, and bulk water have been done to confirm the macroscopic nature of the dielectric constant. Calculated dielectric constants have been compared with those obtained by a theoretical prediction and a recent simulation study. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478698
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Ewald summation for systems with slab geometry (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3155-3162 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We propose a modification in the three-dimensional Ewald summation technique for calculations of long-range Coulombic forces for systems with a slab geometry that are periodic in two dimensions and have a finite length in the third dimension. The proposed method adds a correction term to the standard Ewald summation formula. To test the current method, molecular dynamics simulations on water between Pt(111) walls have been carried out. For a more direct test, the calculation of the pair forces between two point charges has been also performed. An excellent agreement with the results from simulations using the rigorous two dimensional Ewald summation technique were obtained. We observed that a significant reduction in computing time can be achieved when the proposed modification is used. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479595
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Analysis of a mass-analyzed ion kinetic energy profile. II. Systematic determination of the kinetic energy release distribution (1992)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 6 (1992), S. 293-297 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: A systematic method to evaluate the kinetic energy release distribution from the mass-analyzed ion kinetic energy (MIKE) spectrum of a metastable ion decomposition, namely lunicolecular fragmentation of lpolyatomic ions, has been ceveloped. The analytical expression for a MIKE profile at a single kinetic energy release developed in lthe preceding paper has been utilized. The present method has been applied to the case of unimolicular dissociation of the t-butylbenzene molecular ion and to the rather extreme case of a charge-separation reaction of C7H62+ generated form toluene. Excellent agreements between the experimental data and calculated results have been observed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290060414
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Analysis of a mass-analyzed ion kinetic energy profile. I. Analytical expression for a peak shape at a single kinetic energy release (1992)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 6 (1992), S. 115-120 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: An analytical expression has been derived for the mass-analyzed ion kinetic energy spectral profile resulting from a single kinetic energy release in a metastable ion decopmposition. Effects of the Z and Y discriminations and the site of dissociation on the peak-shape have been accounted for. In addition an analytical peak-shape function has been derived for a dissociation occurring in and near the collision cell floated at high voltage. Excellent agreement between the present results and the peak shapes obtained by regorous ion-optical trajectory calculations support the validity of the present method. More importantly, the present method has the advantage of a tremendous reduction in computing time.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290060209
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...