Approximate methods for obtaining radial distribution functions of fluids.
Radial distribution functions for fluid particle interactions with pairwise radial forces approximated for three potential models
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Vacancy Relaxation in Cubic Crystals
The configuration of the atoms surrounding a vacancy in four face-centered cubic and three body-centered cubic metals has been computed, using a pairwise, central-force model in which the energy of interaction between two atoms was taken to have the form of a Morse function. Only radial relaxations were considered. The first and second nearest-neighbor relaxations for the face-centered systems were found to be: Pb (1.42,−0.43), Ni (2.14,−0.39), Cu(2.24,−0.40) and Ca (2.73,−0.41, expressed in percentages of normal distances. For the body-centered systems the relaxations out to the fourth nearest neighbors to the vacancy were: Fe (6.07,−2.12, −0.25, −), Ba (7.85, −2.70, 0.70, −0.33) and Na (10.80, −3.14, 3.43, −0.20). The positive signs indicate relaxation toward the vacancy and the negative signs indicate relaxation away from the vacancy. The energies of relaxation (eV) are: Pb (0.162), Ni (0.626), Cu (0.560), Ca (0.400), Fe (1.410), Ba (0.950) and Na (0.172).
Girifalco, L. A.↗
DNA Break Clustering as a Predictor of Cell Death across Various Radiation Qualities: Influence of Cell Size, Cell Asymmetry, and Beam Orientation
Cosmic radiation, composed of high charge and energy (HZE) particles, causes cellular DNA damage that can result in cell death or mutation that can evolve into cancer. In this work, a cell death model is applied to several cell lines exposed to HZE ions spanning a broad range of linear energy transfer (LET) values. We hypothesize that chromatin movement leads to the clustering of multiple double strand breaks (DSB) within one radiation-induced foci (RIF). The survival probability of a cell population is determined by averaging the survival probabilities of individual cells, which is function of the number of pairwise DSB interactions within RIF. The simulation code RITCARD was used to compute DSB. Two clustering approaches were applied to determine the number of RIF per cell. RITCARD outputs were combined with experimental data from four normal human cell lines to derive the model parameters and expand its predictions in response to ions with LET ranging from ∼0.2keV/μmto∼3000keV/μm. Spherical and ellipsoidal nuclear shapes and two ion beam orientations were modeled to assess the impact of geometrical properties on cell death. The calculated average number of RIF per cell reproduces the saturation trend for high doses and high-LET values that is usually experimentally observed. The cell survival model generates the recognizable bell shape of LET dependence for the relative biological effectiveness (RBE). At low LET, smaller nuclei have lower survival due to increased DNA density and DSB clustering. At high LET, nuclei with a smaller irradiation area either because of a smaller size or a change in beam orientation have a higher survival rate due to a change in the distribution of DSB/RIF per cell. If confirmed experimentally, the geometric characteristics of cells would become a significant factor in predicting radiation-induced biological effects.
cell survival↗
Efficient massively parallel simulation of dynamic channel assignment schemes for wireless cellular communications
Fast, efficient parallel algorithms are presented for discrete event simulations of dynamic channel assignment schemes for wireless cellular communication networks. The driving events are call arrivals and departures, in continuous time, to cells geographically distributed across the service area. A dynamic channel assignment scheme decides which call arrivals to accept, and which channels to allocate to the accepted calls, attempting to minimize call blocking while ensuring co-channel interference is tolerably low. Specifically, the scheme ensures that the same channel is used concurrently at different cells only if the pairwise distances between those cells are sufficiently large. Much of the complexity of the system comes from ensuring this separation. The network is modeled as a system of interacting continuous time automata, each corresponding to a cell. To simulate the model, conservative methods are used; i.e., methods in which no errors occur in the course of the simulation and so no rollback or relaxation is needed. Implemented on a 16K processor MasPar MP-1, an elegant and simple technique provides speedups of about 15 times over an optimized serial simulation running on a high speed workstation. A drawback of this technique, typical of conservative methods, is that processor utilization is rather low. To overcome this, new methods were developed that exploit slackness in event dependencies over short intervals of time, thereby raising the utilization to above 50 percent and the speedup over the optimized serial code to about 120 times.
Greenberg, Albert G.↗
Pressure broadening and line coupling in bending bands of CO2
The pressure broadening and line coupling cross sections in the Fano-Ben Reuven theory of line shapes are calculated for bending bands of CO2 in a bath of He atoms. Molecular collision dynamics are simplified by invoking the infinite order sudden (IOS) approximation for molecular rotational and vibrational angular momentum in a manner similar to but not identical with the method developed by Clary and shown to be accurate for CO2-He. Numerical values are obtained using a pairwise additive interaction potential developed by Clary. Predictions are in good accord with data for various infrared bands and pure rotational Raman spectra. It is found that all pressure broadening and state-to-state cross sections depend on only a few dynamical factors (generalized IOS cross sections) and are therefore closely interrelated. Results are used to assess models developed previously to analyze line shapes in this and similar systems.
Green, Sheldon↗
The Growth of Planets From Planetesimals
Modern theories of star and planet formation, which are based upon observations of the Solar System and of young stars and their environments, state that planets grow from circumstellar disks of gas and dust. Interstellar dust and/or disk condensates settle towards the midplane of the disk and agglomerate into kilometer-sized solid bodies known as planetesimals. These planetesimals then interact with one another via gravitational forces and collisions. Terrestrial planets are believed to grow via pairwise accretion until the spacing of planetary orbits becomes large enough that the configuration is stable for the age of the system. Giant planets begin their growth in the same manner as do terrestrial planets, but they become -massive enough that they are able to accumulate substantial amounts of gas before the protoplanetary disk dissipates. Models for the formation of our Solar System and of the giant planets found in recent radial velocity searches are discussed.
Lissauer, Jack J.↗
Multiscale Simulations of Magnetic Island Coalescence
We describe a new interactive parallel Adaptive Mesh Refinement (AMR) framework written in the Python programming language. This new framework, PyAMR, hides the details of parallel AMR data structures and algorithms (e.g., domain decomposition, grid partition, and inter-process communication), allowing the user to focus on the development of algorithms for advancing the solution of a systems of partial differential equations on a single uniform mesh. We demonstrate the use of PyAMR by simulating the pairwise coalescence of magnetic islands using the resistive Hall MHD equations. Techniques for coupling different physics models on different levels of the AMR grid hierarchy are discussed.
Dorelli, John C.↗
Planet Formation and the Characteristics of Extrasolar Planets
An overview of current theories of planetary growth, emphasizing the formation of extrasolar planets, is presented. Models of planet formation are based upon observations of the Solar System, extrasolar planets, and young stars and their environments. Terrestrial planets are believed to grow via pairwise accretion until the spacing of planetary orbits becomes large enough that the configuration is stable for the age of the system. Giant planets begin their growth like terrestrial planets, but if they become massive enough before the protoplanetary disk dissipates, then they are able to accumulate substantial amounts of gas. These models predict that rocky planets should form in orbit about most single stars. It is uncertain whether or not gas giant planet formation is common, because most protoplanetary disks may dissipate before solid planetary cores can grow large enough to gravitationally trap substantial quantities of gas. A potential hazard to planetary systems is radial decay of planetary orbits resulting from interactions with material within the disk. Planets more massive than Earth have the potential to decay the fastest, and may be able to sweep up smaller planets in their path. The implications of the giant planets found in recent radial velocity searches for the abundances of habitable planets are discussed.
Lissauer, Jack J.↗
Formation and Detection of Planetary Systems
Modern theories of star and planet formation and of the orbital stability of planetary systems are described and used to discuss possible characteristics of undiscovered planetary systems. The most detailed models of planetary growth are based upon observations of planets and smaller bodies within our own Solar System and of young stars and their environments. Terrestrial planets are believed to grow via pairwise accretion until the spacing of planetary orbits becomes large enough that the configuration is stable for the age of the system. Giant planets begin their growth as do terrestrial planets, but they become massive enough that they are able to accumulate substantial amounts of gas before the protoplanetary disk dissipates. These models predict that rocky planets should form in orbit about most single stars. It is uncertain whether or not gas giant planet formation is common, because most protoplanetary disks may dissipate before solid planetary cores can grow large enough to gravitationally trap substantial quantities of gas. A potential hazard to planetary systems is radial decay of planetary orbits resulting from interactions with material within the disk. Planets more massive than Earth have the potential to decay the fastest, and may be able to sweep up smaller planets in their path. The implications of the giant planets found in recent radial velocity searches for the abundances of habitable planets are discussed, and the methods that are being used and planned for detecting and characterizing extrasolar planets are reviewed.
Lissauer, Jack J.↗
Planet Formation
Modern theories of star and planet formation and of the orbital stability of planetary systems are described and used to discuss possible characteristics of undiscovered planetary systems. The most detailed models of planetary growth are based upon observations of planets and smaller bodies within our own Solar System and of young stars and their environments. Terrestrial planets are believed to grow via pairwise accretion until the spacing of planetary orbits becomes large enough that the configuration is stable for the age of the system. Giant planets begin their growth as do terrestrial planets, but they become massive enough that they are able to accumulate substantial amounts of gas before the protoplanetary disk dissipates. These models predict that rocky planets should form in orbit about most single stars. It is uncertain whether or not gas giant planet formation is common, because most protoplanetary disks may dissipate before solid planetary cores can grow large enough to gravitationally trap substantial quantities of gas. A potential hazard to planetary systems is radial decay of planetary orbits resulting from interactions with material within the disk. Planets more massive than Earth have the potential to decay the fastest, and may be able to sweep up smaller planets in their path. The implications of the giant planets found in recent radial velocity searches for the abundances of habitable planets are discussed, and the methods that are being used and planned for detecting and characterizing extrasolar planets are reviewed.
Lissauer, Jack J.↗
Planet Formation - Overview
Modern theories of star and planet formation are based upon observations of planets and smaller bodies within our own Solar System, exoplanets &round normal stars and of young stars and their environments. Terrestrial planets are believed to grow via pairwise accretion until the spacing of planetary orbits becomes large enough that the configuration is stable for the age of the system. Giant planets begin their growth as do terrestrial planets, but they become massive enough that they are able to accumulate substantial amounts of gas before the protoplanetary disk dissipates. These models predict that rocky planets should form in orbit about most single stars. It is uncertain whether or not gas giant planet formation is common, because most protoplanetary disks may dissipate before solid planetary cores can grow large enough to gravitationally trap substantial quantities of gas. A potential hazard to planetary systems is radial decay of planetary orbits resulting from interactions with material within the disk. Planets more massive than Earth have the potential to decay the fastest, and may be able to sweep up smaller planets in their path.
Lissauer, Jack J.↗
Designers' models of the human-computer interface
Understanding design models of the human-computer interface (HCI) may produce two types of benefits. First, interface development often requires input from two different types of experts: human factors specialists and software developers. Given the differences in their backgrounds and roles, human factors specialists and software developers may have different cognitive models of the HCI. Yet, they have to communicate about the interface as part of the design process. If they have different models, their interactions are likely to involve a certain amount of miscommunication. Second, the design process in general is likely to be guided by designers' cognitive models of the HCI, as well as by their knowledge of the user, tasks, and system. Designers do not start with a blank slate; rather they begin with a general model of the object they are designing. The author's approach to a design model of the HCI was to have three groups make judgments of categorical similarity about the components of an interface: human factors specialists with HCI design experience, software developers with HCI design experience, and a baseline group of computer users with no experience in HCI design. The components of the user interface included both display components such as windows, text, and graphics, and user interaction concepts, such as command language, editing, and help. The judgments of the three groups were analyzed using hierarchical cluster analysis and Pathfinder. These methods indicated, respectively, how the groups categorized the concepts, and network representations of the concepts for each group. The Pathfinder analysis provides greater information about local, pairwise relations among concepts, whereas the cluster analysis shows global, categorical relations to a greater extent.
Gillan, Douglas J.↗
Effective Forces Between Colloidal Particles
Colloidal suspensions have proven to be excellent model systems for the study of condensed matter and its phase behavior. Many of the properties of colloidal suspensions can be investigated with a systematic variation of the characteristics of the systems and, in addition, the energy, length and time scales associated with them allow for experimental probing of otherwise inaccessible regimes. The latter property also makes colloidal systems vulnerable to external influences such as gravity. Experiments performed in micro-ravity by Chaikin and Russell have been invaluable in extracting the true behavior of the systems without an external field. Weitz and Pusey intend to use mixtures of colloidal particles with additives such as polymers to induce aggregation and form weak, tenuous, highly disordered fractal structures that would be stable in the absence of gravitational forces. When dispersed in a polarizable medium, colloidal particles can ionize, emitting counterions into the solution. The standard interaction potential in these charged colloidal suspensions was first obtained by Derjaguin, Landau, Verwey and Overbeek. The DLVO potential is obtained in the mean-field linearized Poisson-Boltzmann approximation and thus has limited applicability. For more precise calculations, we have used ab initio density functional theory. In our model, colloidal particles are charged hard spheres, the counterions are described by a continuum density field and the solvent is treated as a homogeneous medium with a specified dielectric constant. We calculate the effective forces between charged colloidal particles by integrating over the solvent and counterion degrees of freedom, taking into account the direct interactions between the particles as well as particle-counterion, counterion-counterion Coulomb, counterion entropic and correlation contributions. We obtain the effective interaction potential between charged colloidal particles in different configurations. We evaluate two- and three-body forces in the bulk as well as study the influence of soft walls. We qualitatively explain the effects of the walls on the forces and demonstrate that many-body effects are negligible in our system. With adjustments in the parameters, the DLVO pair-potential can describe the results quantitatively. Besides electrostatic interactions, entropic depletion effects that arise from (hard-core) exclusion play an important role in determining the behavior of multi-component colloidal suspensions. A standard theory for depletion forces is due to Asakura and Oosawa and is based on the ideal gas approximation. To go beyond this approximation, we have studied entropic forces in molecular dynamics simulations of systems of hard spheres (the effects of the solvent have been ignored). The effective depletion forces for these systems can be found either from equilibrium distribution functions or from direct momentum transfer calculations. Our results obtained by either method show qualitative differences from the Asakura-Oosawa forces, indicating a longer range, higher value at contact and most importantly a more complicated structure, comprising of several maxima and minima. Our calculations include the determination of effective forces between two spheres, a hard sphere and a wall, and the behavior of a hard sphere near a step-edge and a corner. We also demonstrate that such entropic forces do not necessarily satisfy pairwise additivity.
Tehver, Riina↗