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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 13601-13606 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 13594-13600 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9897-9907 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Schrödinger equation is solved for a single electron moving in the coulombic field of some arbitrary configuration of nuclei. Space is partitioned by centering a sphere on each of the individual nuclei without any overlap or touching of the spheres, i.e., muffin-tin spheres. All regions are treated by a weighted residual technique, which is a more general approach than the variational method. Outside the spheres, both the wavefunction and its product with the potential energy function are expanded as a linear combination of solutions taken from the modified Helmholtz equation (M.H.E.). A basis set is prepared by solving the M.H.E. repeatedly for a select set of eigenvalues and boundary conditions, using a boundary integral technique. Inside any sphere, the wavefunction is written as a linear combination of terms, each a product of a radial function and a spherical harmonic. The radial factor is written as product of an exponential and a power series. For either region, an alternate basis set is chosen to supply the weight functions required by the weighted residual approach. Weight functions are chosen according to their ability to provide increased efficiency and accuracy. Only simple integrals over the sphere surfaces are involved in calculating matrix coefficients. In order to demonstrate the method, the H+2 molecule is considered as a test case, with the potential energy function treated in full. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 1573-1634
    Keywords: Two-phase flow ; unsaturated flow ; compressible flow ; moving finite elements
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract A system of evolutionary partial differential equations (PDEs) describing the two-phase flow of immiscible fluids in one dimension is developed. In this formulation, the wetting and nonwetting phases are treated to be incompressible and compressible, respectively. This treatment is indeed necessary when a compressible nonwetting phase is subjected to compression during confinement. The system of PDEs consists of an evolution equation for the wetting-phase saturation and an evolution equation for the pressure in the nonwetting phase. This system is applied to the problem of unsaturated flows to assess the importance of air-phase compressibility. For those situations where air can move freely within the medium and ultimately escape through the boundaries without experiencing any compression, it is then reasonable to treat air as an incompressible phase so that the total volumetric flux becomes spatially invariant. As shown by Morel-Seytoux and Billica, this leads to a coupled evolution equation for water saturation and an integral expression for total volumetric flux. In the event that an air phase is subjected to confinement in some manner, the total volumetric flux cannot be assumed to be spatially invariant as did Morel-Seytouxet al. The system of evolutionary PDEs developed in the present paper are precise and uniformly valid in time and space and, more importantly, smoothly accommodate a nonwetting phase whose state may change from unconfined to confined during the course of the flow process and vice-versa. Consequently, the complete system of PDEs may be used to analyze unsaturated flows in a straightforward manner. Depending on the initial and boundary conditions, the solutions to the system of PDEs may develop steep gradients near the wetting front. For this reason, the moving finite element (MFE) method introduced by Miller and Miller in conjunction with Gear's implicit stiff temporal solver provides an automatic and powerful scheme suitable for the initial-boundary value-problem (IBVP) developed herein.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Transport in porous media 4 (1989), S. 239-257 
    ISSN: 1573-1634
    Keywords: Nonlinear flow ; large-strain consolidation ; finite element method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract The nonlinear partial differential equation model of Gibson et al. which governs one-dimensional large-strain consolidation is solved numerically using a semi-discrete formulation involving a Galerkin weighted residual approach. The use of quadratic Lagrange basis functions usually complicates the task of solving the system of time-dependent ordinary differential equations that are obtained with the semi-discrete Galerkin procedure. However, an efficient algorithm has been discovered yielding the advantages of quadratic interpolation without undue computational burden. Although considerable effort has already been made to solve the PDE of large-strain consolidation by numerical methods, a satisfactory set of benchmarks is still needed to assess accuracy. To fill this need, three procedures are reported which allow numerical solutions of the large-strain model to be reliably evaluated. One involves the use of perturbation methodology to provide a solution when only self-weight effects are present. A second utilizes an analytical solution developed by Philip when self-weight effects are absent and the third involves the exact calculation of the discharge flux through the upper boundary of a deposit consolidating through self-weight effects alone. All three are restricted to early-time consolidation and are illustrated in the context of the finite element method.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    International Journal for Numerical and Analytical Methods in Geomechanics 17 (1993), S. 753-769 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: Traditionally, sedimentation and self-weight consolidation have been viewed as physically distinct processes requiring separate treatment. Relatively recently, Pane and Schiffman1 and also Philip and Smiles2 have suggested that the two processes may be described by a single partial differential equation, essentially that of Gibson et al.3 The former suggests a modification of Terzaghi's effective stress principle while the paper by Philip and Smiles suggests that a suitable modelling of material properties is sufficient. We have adopted the latter approach by allowing for the compressibility of the material in question to change abruptly from finite values to infinity in the so-called transition region which delineates that portion of space where effective stress is zero from that where effective stress in non-zero. This procedure gives rise to serious difficulties when trying to solve the governing partial differential equation numerically. These difficulties are circumvented by using a relatively new numerical technique known as the Moving Finite Element (MFE) method. The MFE method is especially effective in solving problems having solutions that characteristically exhibit shock-like structure. The modelling of sedimentation and self-weight consolidation from a single governing model is an ideal candidate for MFE due to the abrupt, almost discontinuous change in void ratio displayed in the transition region.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    International Journal for Numerical and Analytical Methods in Geomechanics 20 (1996), S. 815-830 
    ISSN: 0363-9061
    Keywords: groundwater ; velocity ; heat transquent ; heated cylinder ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: An isothermally heated, impervious cylinder, which is placed normal to the path of flowing groundwater, is theoretically evaluated for its potential to serve as a kind of ‘groundwater velocimeter’. The essential task is to determine whether the variation in heat output along the cylinder perimeter is sufficiently large to permit measurement for typical groundwater velocities. Using finite elements, the governing equations of advective thermal transport in saturated porous media are solved to obtain the variation in heat output along the circumference of the heated cylinder. An annular region of different hydraulic conductivity is assumed to separate the cylinder from the surrounding formation. The creation of such a region during placement of a cylinder is inevitable. A parametric study led to the following conclusions: (1) A smaller cylinder radius is preferable since the time to achieve a particular degree of asymmetry in heat output is then greatly reduced. (2) An annular region of lower hydraulic conductivity, relative to formation, reduces output asymmetry by no more than 25%, but if hydraulic conductivity is increased, output asymmetry can increase several times. (3) For annular regions having a higher hydraulic conductivity than the surrounding formation, annular thickness is not important. (4) The least groundwater speed which may be accurately measured by such a device will depend heavily upon instrumentation but is tentatively placed at about 5⋅0×10-5 cm/s. Theoretical results are approximately confirmed by preliminary experiments with a prototype device which has been constructed so as to directly measure the expected variation in thermal output. Partial construction details are provided.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    International Journal for Numerical and Analytical Methods in Geomechanics 19 (1995), S. 149-151 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Type of Medium: Electronic Resource
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  • 9
    Publication Date: 1994-12-01
    Print ISSN: 0022-3654
    Electronic ISSN: 1541-5740
    Topics: Chemistry and Pharmacology , Physics
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  • 10
    Publication Date: 1996-06-22
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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