Recent studies of the classical electron gas.
Radial distribution function computed for classical particles interacting with Coulomb, shielded Coulomb and truncated Coulomb forces
COULOMB POTENTIAL↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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High thermal capacity cold plate/hot plate
The results of an analytical study to determine the feasibility of a novel two-phase cold plate/hot plate (CPHP) are presented. A key feature of the CPHP is the use of capillary forces to separate the liquid and vapor phases and distribute the liquid over the evaporating/condensing surface. The liquid phase is held by capillary forces in a reservoir and is carried to the evaporating surface by a wick. The reservoir is replenished at intervals from a valved external liquid supply line. In the hot plate mode, liquid accumulates in the reservoir and is removed by an external condensate line. Performance requirements for the device were capability of handling a power density of 4 watts/sq cm, an outlet quality (percentage of vapor flow to total flow) greater than 90 percent, and operation in a 0-g environment. An analytical model of CPHP operation was developed which concentrated on the liquid and vapor flows. It was found that the liquid carrying capillary grooves of rectangular cross-section gave significantly better predicted performance than V-shaped grooves. Using the analytical model, capillary groove width and length, vapor channel dimensions, and other parameters were selected to meet the performance requirements with a 100-percent margin.
Hwangbo, H.↗
Distribution of SLS Integrated Load Uncertainty to Surface Pressures and Sectional Loads
Aerodynamic loads that are important to launch vehicle programs such as NASA’s Space Launch System (SLS) include both integrated loads such as the force & moment on the entire vehicle and distributed loads. In this work two examples of distributed loads are considered: the pressure field on the surface of the vehicle and sectional loads, which are one-dimensional distributions along the axis of the launch vehicle. In some modern flight programs, the integrated loads, such as lift and drag, used to design the guidance and control laws for the vehicle come from wind tunnel testing, while distributed loads are produced using Computational Fluid Dynamics(CFD). The first task that is addressed in this paper, then, is to provide a formal method to adjust the distributed loads so that integrating them matches the prescribed integrated load. In addition, the integrated loads in a launch vehicle typically include an uncertainty estimate. The second task is to distribute this prescribed integrated uncertainty to each point in a distributed load. Both tasks are addressed using the same technique, which is to create distributed load profiles that isolate adjustments to one integrated load while leaving the others unaffected. These adjustments are informed by Proper Orthogonal Decomposition (POD) of the entire CFD-based distributed load database. Once applied, the adjusted distributed loads can be used to evaluate any scalar quantity of interest that might be needed by downstream users such as structural analysis or trajectory modelers.
SLS↗
Distribution System Behind-the-Meter DERs: Estimation, Uncertainty Quantification, and Control
This paper summarizes the three-year technical activities of the IEEE Task Force (TF) on behind-the-meter (BTM) distributed energy resources (DERs): estimation, uncertainty quantification, and control. The potential grid services from BTM DERs are discussed in detail. The paper also reviews the state-of-the-art for BTM DERs visibility, uncertainty quantification, and, optimization and control. Furthermore, different aspects of the market structures associated with BTM DERs are covered, including emerging market and business models. Finally, needs and recommendations are provided for additional areas such as system protection, computing capabilities, algorithm development, market structure design, cyberinfrastructure and security, and hardware and software developments.
behind-the-meter↗
Determination of the Stresses Produced by the Landing Impact in the Bulkheads of a Seaplane Bottom
The present report deals with the determination of the impact stresses in the bulkhead floors of a seaplane bottom. The dynamic problem is solved on the assumption of a certain elastic system, the floor being assumed as a weightless elastic beam with concentrated masses at the ends (due to the mass of the float) and with a spring which replaces the elastic action of the keel in the center. The distributed load on the floor is that due to the hydrodynamic force acting over a certain portion of the bottom. The pressure distribution over the width of the float is assumed to follow the Wagner law. The formulas given for the maximum bending moment are derived on the assumption that the keel is relatively elastic, in which case it can be shown that at each instant of time the maximum bending moment is at the point of juncture of the floor with the keel. The bending moment at this point is a function of the half width of the wetted surface c and reaches its maximum value when c is approximately equal to b/2 where b is the half width of the float. In general, however, for computing the bending moment the values of the bending moment at the keel for certain values of c are determined and a curve is drawn. The illustrative sample computation gave for the stresses a result approximately equal to that obtained by the conventional factory computation.
Darevsky, V. M.↗
Interactive Soil Dust Aerosol Model in the GISS GCM: Sensitivity of the Soil Dust Cycle to Radiative Properties of Soil Dust Aerosols - Part 1
The sensitivity of the soil dust aerosol cycle to the radiative forcing by soil dust aerosols is studied. Four experiments with the NASA/GISS atmospheric general circulation model, which includes a soil dust aerosol model, are compared, all using a prescribed climatological sea surface temperature as lower boundary condition. In one experiment, dust is included as dynamic tracer only (without interacting with radiation), whereas dust interacts with radiation in the other simulations. Although the single scattering albedo of dust particles is prescribed to be globally uniform in the experiments with radiatively active dust, a different single scattering albedo is used in those experiments to estimate whether regional variations in dust optical properties, corresponding to variations in mineralogical composition among different source regions, are important for the soil dust cycle and the climate state. On a global scale, the radiative forcing by dust generally causes a reduction in the atmospheric dust load corresponding to a decreased dust source flux. That is, there is a negative feedback in the climate system due to the radiative effect of dust. The dust source flux and its changes were analyzed in more detail for the main dust source regions. This analysis shows that the reduction varies both with the season and with the single scattering albedo of the dust particles. By examining the correlation with the surface wind, it was found that the dust emission from the Saharan/Sahelian source region and from the Arabian peninsula, along with the sensitivity of the emission to the single scattering albedo of dust particles, are related to large scale circulation patterns, in particular to the trade winds during Northern Hemisphere winter and to the Indian monsoon circulation during summer. In the other regions, such relations to the large scale circulation were not found. There, the dependence of dust deflation to radiative forcing by dust particles is probably dominated by physical processes with short time scales. The experiments show that dust radiative forcing can lead to significant changes both in the soil dust cycle and in the climate state. To estimate dust concentration and radiative forcing by dust more accurately, dust size distributions and dust single scattering albedo in the model should be a function of the source region, because dust concentration and climate response to dust radiative forcing are sensitive to dust radiative parameters.
Perlwitz, Jan↗
Scientific Objectives, Measurement Needs, and Challenges Motivating the PARAGON Aerosol Initiative
Aerosols are involved in a complex set of processes that operate across many spatial and temporal scales. Understanding these processes, and ensuring their accurate representation in models of transport, radiation transfer, and climate, requires knowledge of aerosol physical, chemical, and optical properties and the distributions of these properties in space and time. To derive aerosol climate forcing, aerosol optical and microphysical properties and their spatial and temporal distributions, and aerosol interactions with clouds, need to be understood. Such data are also required in conjunction with size-resolved chemical composition in order to evaluate chemical transport models and to distinguish natural and anthropogenic forcing. Other basic parameters needed for modeling the radiative influences of aerosols are surface reflectivity and three-dimensional cloud fields. This large suite of parameters mandates an integrated observing and modeling system of commensurate scope. The Progressive Aerosol Retrieval and Assimilation Global Observing Network (PARAGON) concept, designed to meet this requirement, is motivated by the need to understand climate system sensitivity to changes in atmospheric constituents, to reduce climate model uncertainties, and to analyze diverse collections of data pertaining to aerosols. This paper highlights several challenges resulting from the complexity of the problem. Approaches for dealing with them are offered in the set of companion papers.
optical depth↗
Statistical analysis of AFM topographic images of self-assembled quantum dots
To obtain statistical data on quantum-dot sizes, AFM topographic images of the substrate on which the dots under study are grown are analyzed. Due to the nonideality of the substrate containing height differences on the order of the size of nanoparticles at distances of 1-10 {mu}m and the insufficient resolution of closely arranged dots due to the finite curvature radius of the AFM probe, automation of the statistical analysis of their large dot array requires special techniques for processing topographic images to eliminate the loss of a particle fraction during conventional processing. As such a technique, convolution of the initial matrix of the AFM image with a specially selected matrix is used. This makes it possible to determine the position of each nanoparticle and, using the initial matrix, to measure their geometrical parameters. The results of statistical analysis by this method of self-assembled InAs quantum dots formed on the surface of an AlGaAs epitaxial layer are presented. It is shown that their concentration, average size, and half-width of height distribution depend strongly on the In flow and total amount of deposited InAs which are varied within insignificant limits.
36 MATERIALS SCIENCE↗
Longitudinal Differences of Ionospheric Vertical Density Distribution and Equatorial Electrodynamics
Accurate estimation of global vertical distribution of ionospheric and plasmaspheric density as a function of local time, season, and magnetic activity is required to improve the operation of space-based navigation and communication systems. The vertical density distribution, especially at low and equatorial latitudes, is governed by the equatorial electrodynamics that produces a vertical driving force. The vertical structure of the equatorial density distribution can be observed by using tomographic reconstruction techniques on ground-based global positioning system (GPS) total electron content (TEC). Similarly, the vertical drift, which is one of the driving mechanisms that govern equatorial electrodynamics and strongly affect the structure and dynamics of the ionosphere in the low/midlatitude region, can be estimated using ground magnetometer observations. We present tomographically reconstructed density distribution and the corresponding vertical drifts at two different longitudes: the East African and west South American sectors. Chains of GPS stations in the east African and west South American longitudinal sectors, covering the equatorial anomaly region of meridian approx. 37 deg and 290 deg E, respectively, are used to reconstruct the vertical density distribution. Similarly, magnetometer sites of African Meridian B-field Education and Research (AMBER) and INTERMAGNET for the east African sector and South American Meridional B-field Array (SAMBA) and Low Latitude Ionospheric Sensor Network (LISN) are used to estimate the vertical drift velocity at two distinct longitudes. The comparison between the reconstructed and Jicamarca Incoherent Scatter Radar (ISR) measured density profiles shows excellent agreement, demonstrating the usefulness of tomographic reconstruction technique in providing the vertical density distribution at different longitudes. Similarly, the comparison between magnetometer estimated vertical drift and other independent drift observation, such as from VEFI onboard Communication/Navigation Outage Forecasting System (C/NOFS) satellite and JULIA radar, is equally promising. The observations at different longitudes suggest that the vertical drift velocities and the vertical density distribution have significant longitudinal differences; especially the equatorial anomaly peaks expand to higher latitudes more in American sector than the African sector, indicating that the vertical drift in the American sector is stronger than the African sector.
total electron content↗
Heat Transfer in Complex Fluids
Amongst the most important constitutive relations in Mechanics, when characterizing the behavior of complex materials, one can identify the stress tensor T, the heat flux vector q (related to heat conduction) and the radiant heating (related to the radiation term in the energy equation). Of course, the expression 'complex materials' is not new. In fact, at least since the publication of the paper by Rivlin & Ericksen (1955), who discussed fluids of complexity (Truesdell & Noll, 1992), to the recently published books (Deshpande et al., 2010), the term complex fluids refers in general to fluid-like materials whose response, namely the stress tensor, is 'non-linear' in some fashion. This non-linearity can manifest itself in variety of forms such as memory effects, yield stress, creep or relaxation, normal-stress differences, etc. The emphasis in this chapter, while focusing on the constitutive modeling of complex fluids, is on granular materials (such as coal) and non-linear fluids (such as coal-slurries). One of the main areas of interest in energy related processes, such as power plants, atomization, alternative fuels, etc., is the use of slurries, specifically coal-water or coal-oil slurries, as the primary fuel. Some studies indicate that the viscosity of coal-water mixtures depends not only on the volume fraction of solids, and the mean size and the size distribution of the coal, but also on the shear rate, since the slurry behaves as shear-rate dependent fluid. There are also studies which indicate that preheating the fuel results in better performance, and as a result of such heating, the viscosity changes. Constitutive modeling of these non-linear fluids, commonly referred to as non-Newtonian fluids, has received much attention. Most of the naturally occurring and synthetic fluids are non-linear fluids, for example, polymer melts, suspensions, blood, coal-water slurries, drilling fluids, mud, etc. It should be noted that sometimes these fluids show Newtonian (linear) behavior for a given range of parameters or geometries; there are many empirical or semi-empirical constitutive equations suggested for these fluids. There have also been many non-linear constitutive relations which have been derived based on the techniques of continuum mechanics. The non-linearities oftentimes appear due to higher gradient terms or time derivatives. When thermal and or chemical effects are also important, the (coupled) momentum and energy equations can give rise to a variety of interesting problems, such as instability, for example the phenomenon of double-diffusive convection in a fluid layer. In Conclusion, we have studied the flow of a compressible (density gradient type) non-linear fluid down an inclined plane, subject to radiation boundary condition. The heat transfer is also considered where a source term, similar to the Arrhenius type reaction, is included. The non-dimensional forms of the equations are solved numerically and the competing effects of conduction, dissipation, heat generation and radiation are discussed. It is observed that the velocity increases rapidly in the region near the inclined surface and is slower in the region near the free surface. Since R{sub 7} is a measure of the heat generation due to chemical reaction, when the reaction is frozen (R{sub 7}=0.0) the temperature distributions would depend only on R{sub 1}, and R{sub 2}, representing the effects of the pressure force developed in the material due to the distribution, R{sub 3} and R{sub 4} viscous dissipation, R{sub 5} the normal stress coefficient, R{sub 6} the measure of the emissivity of the particles to the thermal conductivity, etc. When the flow is not frozen (RP{sub 7} > 0) the temperature inside the flow domain is much higher than those at the inclined and free surfaces. As a result, heat is transferred away from the flow toward both the inclined surface and the free surface with a rate that increases as R{sub 7} increases. For a given temperature, an increase in {zeta} implies that the activation energy is smaller and thus, the reaction rate is increased leading to an increase in the heat of the reaction. As a result the flow is chemically heated and its temperature increase. The results shown here indicate that for all values of {zeta} used the chemical effects are significant and the temperature is always higher than both the surface temperature and the free surface temperature. The heat transfer is always from the flow toward both the inclined surface and the free stream. It is also noticed that for all values of m chosen in this study, the temperature is higher than the surface and the free stream temperature. The heat transfer at the inclined surface and at the free stream increase slowly for negative values of m to about m=0.5, but it begins to significantly increase for m greater than 0.5.
01 COAL, LIGNITE, AND PEAT↗
Pressure distribution data from tests of 2.29 M (7.5 feet) span EET high-lift transport aircraft model in the Ames 12-foot pressure tunnel
A high-lift transport aircraft model equipped with full-span leading-edge slat and part-span double-slotted trailing-edge flap was tested in the Ames 12-ft pressure tunnel to determine the low-speed performance characteristics of a representative high-aspect-ratio supercritical wing. These tests were performed in support of the Energy Efficient Transport (EET) program which is one element of the Aircraft Energy Efficiency (ACEE) project. Static longitudinal forces and moments and chordwise pressure distributions at three spanwise stations were measured for cruise, climb, two take-off flap, and two landing flap wing configurations. The tabulated and plotted pressure distribution data is presented without analysis or discussion.
Kjelgaard, S. O.↗
Climate Response to the Increase in Tropospheric Ozone since Preindustrial Times: A Comparison between Ozone and Equivalent CO2 Forcings
We examine the characteristics of the climate response to anthropogenic changes in tropospheric ozone. Using a general circulation model, we have carried out a pair of equilibrium climate simulations with realistic present-day and preindustrial ozone distributions. We find that the instantaneous radiative forcing of 0.49 W m(sup -2) due to the increase in tropospheric ozone since preindustrial times results in an increase in global mean surface temperature of 0.28 C. The increase is nearly 0.4 C in the Northern Hemisphere and about 0.2 C in the Southern Hemisphere. The largest increases (greater than 0.8 C) are downwind of Europe and Asia and over the North American interior in summer. In the lower stratosphere, global mean temperatures decrease by about 0.2 C due to the diminished upward flux of radiation at 9.6 micrometers. The largest stratospheric cooling, up to 1.0 C, occurs over high northern latitudes in winter, with possibly important implications for the formation of polar stratospheric clouds. To identify the characteristics of climate forcing unique to tropospheric ozone, we have conducted two additional climate equilibrium simulations: one in which preindustrial tropospheric ozone concentrations were increased everywhere by 18 ppb, producing the same global radiative forcing as present-day ozone but without the heterogeneity; and one in which CO2 was decreased by 25 ppm relative to present day, with ozone at present-day values, to again produce the same global radiative forcing but with the spectral signature of CO2 rather than ozone. In the first simulation (uniform increase of ozone), the global mean surface temperature increases by 0.25 C, with an interhemispheric difference of only 0.03 C, as compared with nearly 0.2 C for the heterogeneous ozone increase. In the second simulation (equivalent CO2), the global mean surface temperature increases by 0.36 C, 30% higher than the increase from tropospheric ozone. The stronger surface warming from CO2 is in part because CO2 forcing (obscured by water vapor) is shifted relatively poleward where the positive ice-albedo feedback amplifies the climate response and in part because the magnitude of the CO2 forcing in the mid-troposphere is double that of ozone. However, we find that CO2 is far less effective than tropospheric ozone in driving lower stratospheric cooling at high northern latitudes in winter.
Mickley L. J.↗
Structural, Electrical, and Magnetic Properties of Ferrite-Reinforced PANI Composites
A Y-type hexagonal ferrite with chemical composition CaBaCo{sub 2}In{sub 0.5}Fe{sub 11.5}O{sub 22} was prepared by a sol-gel auto combustion technique. Y-ferrite/PANI nanocomposites were prepared by in situ polymerization of PANI with general formula CaBaCo{sub 2}In{sub 0.5}Fe{sub 11.5}O{sub 22} (1-x) + PANI (x) (x = 0.30, 0.50, 0.8, and 1) with nomenclature CF1, CF2, CF3, and P respectively. The samples were characterized by X-ray diffraction (XRD) and electrical and magnetic measurements. X-ray diffraction revealed that Y-type ferrite was successfully prepared in a single phase form. DC resistivity increases with increasing ferrite filler in nanocomposites due to large resistive behavior of ferrite in conducting polymer matrix. The dielectric constant, dielectric loss, and AC conductivity decreases with the increase of ferrite content. The dielectric is high due to interfacial polarization at low frequency, and it is low at high frequency following Maxwell-Wagner model. The coercivity increases with the decrease of ferrite filler content whereas saturation magnetization and remanence decreases which is due to random distribution of ferrite filler particles in PANI matrix. Due to large coercivity and low values of ε′ and ε″, the present samples may be useful in recording media and electromagnetic shielding.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Pressure distribution data from tests of 2.29-meter (7.5-ft.) span EET high-lift research model in Langley 4- by 7-meter tunnel
A 2.29 m (7.5 ft.) span high-lift research model equipped with full-span leading-edge slat and part-span double-slotted trailing-edge flap was tested in the Langley 4- by 7-Meter Tunnel to determine the low speed performance characteristics of a representative high aspect ratio suprcritical wing. These tests were performed in support of the Energy Efficient Transport (EET) program which is one element of the Aircraft Energy Efficiency (ACEE) project. Static longitudinal forces and moments and chordwise pressure distributions at three spanwise stations were measured for cruise, climb, two take-off flap, and two landing flap wing configurations. The tabulated and plotted pressure distribution data is presented without analysis or discussion.
Morgan, H. L., Jr.↗
Drag-Free Control and Drag Force Recovery of Small Satellites
Drag-free satellites provide autonomous precision orbit determination, accurately map the static and time varying components of Earth's mass distribution, aid in our understanding of the fundamental force of gravity, and will ultimately open up a new window to our universe through the detection and observation of gravitational waves. At the heart of this technology is a gravitational reference sensor, which (a) contains and shields a free-floating proof mass from all non-gravitational forces, and (b) precisely measures the position of the test mass inside the sensor. Thus, both test mass and spacecraft follow a pure geodesic in spacetime. By tracking the position of a low Earth orbiting drag-free satellite we can directly determine the detailed shape of geodesics and through analysis, the higher order harmonics of the Earths geopotential. This paper explores two different drag-free control systems on small satellites. The first drag-free control system is a continuously compensated single thruster 3-unit CubeSat with a suspension-free spherical proof-mass. A feedback control system commands the thruster and Attitude and Determination Control System to fly the tender spacecraft with respect to the test mass. The spheres position is sensed with a LED-based differential optical shadow sensor, its electric charge controlled by photoemission using UV LEDs, and the spacecraft position is maintained with respect to the sphere using an ion electrospray propulsion system. This configuration is the most fuel-efficient drag-free system possible today. The second drag-free control system is an electro-statically suspended cubical proof-mass that is operated with a low duty cycle, limiting suspension force noise over brief, known time intervals on a small GRACE-II -like satellite. The readout is performed using a laser interferometer, which is immune to the dynamic range limitations of voltage references. This system eliminates the need for a thruster, enabling drag-free control systems for passive satellites. In both cases, the test mass position, GPS tracking data, and commanded actuation, either thrust or suspension system, can be analyzed to estimate the 3-axis drag forces acting on the satellite. The data produces the most precise maps of upper atmospheric drag forces and with additional information, detailed models that describe the dynamics of the upper atmosphere and its impact on all satellites that orbit the Earth. This paper highlights the history, applications, design, laboratory technology development and highly detailed simulation results of each control system.
Small Satellites↗
Super-Maxwellian helium evaporation from pure and salty water
Helium atoms evaporate from pure water and salty solutions in super-Maxwellian speed distributions, as observed experimentally and modeled theoretically. The experiments are performed by monitoring the velocities of dissolved He atoms that evaporate from microjets of pure water at 252 K and 4–8.5 molal LiCl and LiBr at 232–252 K. The average He atom energies exceed the flux-weighted Maxwell-Boltzmann average of 2RT by 30% for pure water and 70% for 8.5m LiBr. Classical molecular dynamics simulations closely reproduce the observed speed distributions and provide microscopic insight into the forces that eject the He atoms from solution. Comparisons of the density profile and He kinetic energies across the water-vacuum interface indicate that the He atoms are accelerated by He–water collisions within the top 1-2 layers of the liquid. We also find that the average He atom kinetic energy scales with the free energy of solvation of this sparingly soluble gas. This free-energy difference reflects the steeply decreasing potential of mean force on the He atoms in the interfacial region, whose gradient is the repulsive force that tends to expel the atoms. The accompanying sharp decrease in water density suppresses the He–water collisions that would otherwise maintain a Maxwell-Boltzmann distribution, allowing the He atom to escape at high energies. Helium is especially affected by this reduction in collisions because its weak interactions make energy transfer inefficient.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Climatic Effects of 1950-2050 Changes in US Anthropogenic Aerosols: Aerosol Trends and Radiative Forcing - Part 1
We calculate decadal aerosol direct and indirect (warm cloud) radiative forcings from US anthropogenic sources over the 1950-2050 period. Past and future aerosol distributions are constructed using GEOS-Chem and historical emission inventories and future projections from the IPCC A1B scenario. Aerosol simulations are evaluated with observed spatial distributions and 1980-2010 trends of aerosol concentrations and wet deposition in the contiguous US. Direct and indirect radiative forcing is calculated using the GISS general circulation model and monthly mean aerosol distributions from GEOS-Chem. The radiative forcing from US anthropogenic aerosols is strongly localized over the eastern US. We find that its magnitude peaked in 1970-1990, with values over the eastern US (east of 100 deg W) of −2.0Wm(exp−2 for direct forcing including contributions from sulfate (−2.0Wm−2), nitrate (−0.2Wm(exp−2), organic carbon (−0.2Wm(exp−2), and black carbon (+0.4Wm(exp−2). The uncertainties in radiative forcing due to aerosol radiative properties are estimated to be about 50 %. The aerosol indirect effect is estimated to be of comparable magnitude to the direct forcing. We find that the magnitude of the forcing declined sharply from 1990 to 2010 (by 0.8Wm(exp−2) direct and 1.0Wm(exp−2 indirect), mainly reflecting decreases in SO2 emissions, and project that it will continue declining post-2010 but at a much slower rate since US SO2 emissions have already declined by almost 60% from their peak. This suggests that much of the warming effect of reducing US anthropogenic aerosol sources has already been realized. The small positive radiative forcing from US BC emissions (+0.3Wm(exp−2 over the eastern US in 2010; 5% of the global forcing from anthropogenic BC emissions worldwide) suggests that a US emission control strategy focused on BC would have only limited climate benefit.
climate change↗
Simple Model for the Benzene Hexafluorobenzene Interaction
While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. Here, the simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions, and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗