Download or read book Molecular Dynamics Investigations of Clusters and Solids written by Nisanth N. Nair and published by . This book was released on 2004 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Investigations of Energetic Cluster Bombardment of Metal organic Interfaces and Organic Solids written by Paul E. Kennedy and published by . This book was released on 2013 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Simulation Studies of Homogeneous Nucleation Small Cluster Thermodynamics and Free Jet Expansions written by John Dana Honeycutt and published by . This book was released on 1986 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure And Dynamics Of Heterogeneous Systems From Atoms Molecules And Clusters In Complex Environment To Thin Films And Multilayers written by Peter Entel and published by World Scientific. This book was released on 2000-05-11 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains contributions from cooperative research activities in physics and chemistry and addresses heterogeneous systems like atoms and molecules in complex environments, dye molecules like the retinal chromophore in the protein box of the human eye, interacting atoms/molecules in the interlayer of adsorbed structures, nucleation and domain formation processes in magnetic and martensitic systems. The particular aim of the contributions is to deduce the connection between different grades of heterogeneity and to bridge the gap between chemicals and heterogeneity on the atomic scale, and the physics of macroscopically heterogeneous systems. Besides the diverse experimental tools employed in the investigations, accompanying theoretical investigations range from ab initio molecular dynamics studies of the microscopic systems to Monte-Carlo simulations of the larger-scale problems.
Download or read book Dedrie Hendricken written by and published by . This book was released on 1961 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Applying of molecular dynamics methods to the investigation of small cluster properties written by F. S. Lju and published by . This book was released on 1988 with total page 25 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theory of Atomic and Molecular Clusters written by Julius Jellinek and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: The emergence and spectacularly rapid evolution of the field of atomic and molecular clusters are among the most exciting developments in the recent history of natural sciences. The field of clusters expands into the traditional disciplines of physics, chemistry, materials science, and biology, yet in many respects it forms a cognition area of its own. This book presents a cross section of theoretical approaches and their applications in studies of different cluster systems. The contributions are written by experts in the respective areas. The systems discussed range from weakly (van der Waals) bonded, through hydrogen- and covalently bonded, to semiconductor and metallic clusters. The theoretical approaches involve high-level electronic structure computations, more approximate electronic structure treatments, use of semiempirical potentials, dynamical and statistical analyses, and illustrate the utility of both classical and quantum mechanical concepts.
Download or read book Clusters and Nanomaterials written by Y. Kawazoe and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: Synthesizing specific clusters as a component of useful nanostructures or controlling them as an assembly of nanocomposites is the ultimate aim. In order to understand how to synthesize individual clusters or to investigate its properties, a variety of first-principles and empirical calculations and related computer simulations have been performed alongside numerous experiments.
Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
Download or read book Molecular Dynamics and Structure of Solids written by Robert Sague Carter and published by . This book was released on 1969 with total page 590 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Studies of Point Defects in Strained Solids by Molecular Simulation written by and published by . This book was released on 2005 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt: Defects exert disproportionate effects on crystalline solids. To understand the behavior of defects, we must know fundamental properties such as their formation free energy and their concentration. Most dominant type of defects in crystal systems without impurities is point defects, and vacancies in particular. We investigate prevailing mono and divacancies in unstrained and strained equilibrium crystals. Model systems, which we investigate, are the unstrained Lennard-Jones crystal and the unstrained/strained hard-sphere crystal system, which could exhibit qualitative features of realistic models as well as provide quantitative measures of colloidal materials. We first investigate the free energy and the concentration of mono and divacancies in unstrained face-centered-cubic hard-sphere crystals by Monte Carlo simulation following a modified grand canonical ensemble. Over the range of densities from close-packed to melting, we quantify the driving force to fill a vacant site by inserting a particle increases as density increases so that concentrations of both vacancies decrease. The concentration of divacancies is about two orders of magnitude lower than that of monovacancies. We find that interaction between two vacancies diminishes rapidly and disappears beyond 4th nearest neighbor distance. The relative strength of association of divacancy to independent monovacancies is around 3 at melting and around 2 toward close packed structure. We extend this approach further to examine strain effects on monovacancies in face-centered-cubic hard-sphere crystals by using conventional molecular dynamics simulation. We study two distinct constant-volume strains, considering a simple shear and an orthogonal expansion and contraction. Strains are examined across the linear elastic region and include also some non-linear elastic deformations. Second-order elastic constants are calculated as a function of density. The concentration of monovacancies decreases as density increases, following similar behavior as in unstrained crystals. The effect of strain is to cause the monovacancy concentration to increase. The expansion-contraction strain exerts around 8 times more increase on the concentration of monovacancies than the shear strain does at the largest deformation studied. Efficient stacking order of hard-spheres results in two types of crystal structures, which are face-centered-cubic and hexagonal-close-packed. They exhibit almost same thermo physical properties except a certain second order elastic constants differs between them. We investigate properties of monovacancies in both phases, for which particles are packed in unstrained rhombohedral boxes. Concentrations of monovacancies in both phases are almost the same over densities in interest including melting. Based on the free energy calculation, relative stability does not change by presence of monovacancies: face-centered-cubic hard-sphere crystal is still more stable. Apart from studies described above, we also apply the integral equation theory to evaluate structural properties of the hard-sphere system. We determine coefficients of the h-bond expansion of the bridge function of the hard-sphere system up to 4th order of density, which in the highest-order term includes 88 cluster diagrams with bonds representing the total correlation function h(r). Calculations are performed using Monte Carlo Mayer-sampling method for evaluation of cluster integrals, and an iterative scheme is applied in which the h(r) used in the cluster integrals is determined by solution of the Ornstein-Zernike equation with a closure given by the calculated clusters. Comparison with molecular simulation data shows that the convergence is very slow for the density expansion of the bridge function calculated in this way.
Download or read book Quantum Mechanical Cluster Calculations in Solid State Studies written by R. W. Grimes and published by World Scientific. This book was released on 1992 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: This review volume takes an indepth look at the current research done in this important area of solid state science. Although the emphasis is on modelling the properties of definite materials, perfect crystal lattices are also considered in some detail. It is noteworthy that the review articles are written by some of the best known experts in the field.
Download or read book Progress in Experimental and Theoretical Studies of Clusters written by Tamotsu Kondow and published by World Scientific. This book was released on 2003 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The cluster which is an ensemble of two thousands of atoms or molecules, has emerged as a completely new class of materials at the frontier of materials science. The frontier of cluster science extends so rapidly that the map of the science is renewed day by day. In order to provide basic knowledge and recent information on this growing field, 14 world-renowned scientists who are actively involved experimentally and theoretically in cluster science have written this book, which is concise, comprehensive, suitable for students at both the undergraduate and the graduate level, as well as people who work outside cluster science. Contents: Survey of Structure, Energetics and Dynamics of Clusters (R S Berry & R D Levine); Molecular and Ionic Cluster Spectroscopy (J M Lisy); Physical and Chemical Properties of Metal Clusters in the Gas Phase and on Solid Surfaces (A Terasaki); Femtosecond Spectroscopy on Metal Clusters (a Vajda et al.); Core Level Excitation of Clusters (E Rhl); Laboratory Experiments on Single Levitated Aerosol Particles (T Leisner); Cluster Formation from Liquid Phase (F Mafun(r)). Readership: Researchers in atomic physics, molecular physics and physical chemistry."
Download or read book Molecular Dynamics Simulations of Energetic Particle Bombardment of Molecular Solids written by Kathleen Elizabeth Ryan and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) simulations are performed to elucidate the physics surrounding secondary ion mass spectrometry (SIMS). During SIMS, an energetic projectile is bombarded against a surface, and material is lifted off the surface and analyzed. MD simulations provide a mesoscopic view of this process in order to gather a better understanding of the underlying physics. Significant work has already been performed to explore the effects of atomic and cluster projectiles, cluster sizes at low energies, and polymer chain length on the resulting ejection dynamics. This thesis has three objectives. The first is to redefine the best conceptual model for understanding cluster bombardment. We propose a model which likens cluster projectiles to a single large particle moving through a solid. The energy decay of cluster projectiles during the bombardment process is shown to follow a friction equation at short times. In addition, the projectile motion, energy deposition, and reaction dynamics are compared between a cluster projectile and single large bead to examine the accuracy of this model. Secondly, the optimal experimental parameters for maximizing ejection yield while reducing sample damage are investigated. The effect of incident angle and cluster projectile size is examined for multiple cluster types including a series of fullerenes, Au3, benzene, and naphthalene. The results are compared with experimental data to determine which parameters contribute to the greatest quality of data. Lastly, the reaction dynamics of a dissociative water sample following C60 and Au3 bombardment is modeled. The sample is able to dissociate into OH-, H+, and O2- ions, which has a very high activation energy. Therefore, we use this sample as an indicator of where a broad range of reactions can occur for molecular sample. The results aim as garnering a better understanding of the bombardment process for both theorists and experimentalists in the SIMS. In addition, experimentalists should be able to use this information to optimize the experimental parameters in order to maximize the quality of data obtained with SIMS.
Download or read book Low Energy Excitations in Spin Clusters and Molecular Solids written by and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis investigates low energy magnetic and vibrational excitations in molecular solids. Analytical and numerical studies of these two types of excitations, both in idealized systems and in more complicated models that are thought to capture the relevant physics of several materials. The materials considered include molecular magnets and layered organic superconductors and semiconductors. Our results include exact expressions for certain magnetic observables, neutron scattering structure factors for small spin 1/2 clusters, studies of the molecular dynamics of FeBr molecular magnet, the effects of symmetry breaking in (DT-TTF)2Au(mnt)2 spin ladder candidate, and the importance of totally symmetric modes in [kappa]-ET-based superconductors with reduced symmetries. Finally, a preliminary study of the interaction of magnetic and vibrational excitations in a model coupled Hamiltonian is discussed, which illustrates spin-vibrational effects that may be observable in future studies of magnetic materials.
Download or read book Molecular Dynamics Studies of the Interactions of Low Energy Particles and Clusters with Surfaces written by Mai Abed El-Hamid Ghaly and published by . This book was released on 1995 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: The interaction of energetic particles and clusters with metal surfaces has been investigated using molecular dynamics computer simulations. For the particle interactions, a previously unknown mechanism for producing damage at surfaces, involving viscous flow of molten matter, was uncovered in atomistic simulations of self bombardment of Au, Cu and Pt. The findings were extended to higher energy irradiations using a macroscopic model derived in this work and shown to have enormous significance for studies of radiation damage and ion beam modifications of materials. The simulations also provide new insight into the question of "non-linear" or thermal spike sputtering and also suggest a mechanism for cluster emission. Cluster-solid interactions were investigated by simulating the impact of various metallic clusters on metal surfaces. The energies of the clusters were varied from less than one eV (soft landings) to over 3 keV; the sizes of the clusters were varied from 87 to 1000 atom, and the angles of incidence was varied from near glancing to near normal. Both solid and liquid clusters were examined. A broad range of behavior was observed in the simulations: splatting of the cluster over the surface, the formation of globs, and the penetration of the clusters deep into the substrate. General rules for predicting the dominant behavior are suggested. Embedded atom method potentials were employed in these simulations to represent the different metals and alloys. Although these potentials are well tested near equilibrium conditions, they are unreliable when the potential energies exceeded $approx$ 10 eV. Pseudopotential methods were employed to construct an accurate force model for atoms at the close separations, although a simple spline connecting EAM potentials at low energies with the Universal potential at high energies was employed in most of the simulations. All of the simulations were three dimensional and fully dynamical.
Download or read book TMS 2015 144th Annual Meeting and Exhibition written by The Minerals, Metals & Materials Society (TMS) and published by John Wiley & Sons. This book was released on 2015-02-26 with total page 1584 pages. Available in PDF, EPUB and Kindle. Book excerpt: The TMS 2015 Annual Meeting Supplemental Proceedings is a collection of papers from the TMS 2015 Annual Meeting & Exhibition, held March 15-19 in Orlando, Florida, USA. The papers in this volume represent 33 symposia from the meeting. This volume, along with the other proceedings volumes published for the meeting, and archival journals, such as Metallurgical and Materials Transactions and Journal of Electronic Materials, represents the available written record of the 73 symposia held at TMS2015. This proceedings volume contains both edited and unedited papers; the unedited papers have not necessarily been reviewed by the symposium organizers and are presented "as is." The opinions and statements expressed within the papers are those of the individual authors only, and no confirmations or endorsements are intended or implied.
