Boxuan Gu and David McQuilling

What are they? 

Nano = 10-9 or one billionth in size Materials with dimensions and tolerances in the range of 100 nm to 0.1 nm Metals, ceramics, polymeric materials, or composite materials One nanometer spans 3-5 atoms lined up in a row Human hair is five orders of magnitude larger than nanomaterials

Nanomaterial Composition   

Comprised of many different elements such as carbons and metals Combinations of elements can make up nanomaterial grains such as titanium carbide and zinc sulfide Allows construction of new materials such as C60 (Bucky Balls or fullerenes) and nanotubes

How they are made    Clay/polymer nanocomposites can be made by subjecting clay to ion exchange and then mixing it with polymer melts Fullerenes can be made by vaporizing carbon within a gas medium Current carbon fullerenes are in the gaseous phase although samples of solid state fullerenes have been found in nature .

even a helium atom with an energy of 5eV (electron Volt) . inside the ball and outside Highest tensile strength of any known 2D structure or element. including cross-section of diamonds which have the highest tensile strength of all known 3D structures (which is also a formation of carbon atoms) Also has the highest packing density of all known structures (including diamonds) Impenetrable to all elements under normal circumstances.Bucky Ball properties      Arranged in pentagons and hexagons A one atom thick seperation of two spaces.

the bond made with the dangling carbon is not strong enough to break the structure of the fullerene No other element has such wonderful properties as carbon which allows costs to be relatively cheap.   Even though each carbon atom is only bonded with three other carbons (they are most happy with four bonds) in a fullerene. after all it s just carbon and carbon is everywhere .e. i.Bucky Ball properties cont. dangling a single carbon atom next to the structure will not affect the structure.

Buckminsterfullerene uses 

Due to their extremely resilient and sturdy nature bucky balls are debated for use in combat armor Bucky balls have been shown to be impervious to lasers, allowing for defenses from future warfare Bucky balls have also been shown to be useful at fighting the HIV virus that leads to AIDS Researchers Kenyan and Wudl found that water soluble derivates of C60 inhibit the HIV-1 protease, the enzyme responsible for the development of the virus Elements can be bonded with the bucky ball to create more diverse materials including superconductors and insulators Can be used to fashion nanotubes

Bucky Balls

Bucky Ball (C60)

C240 colliding with C60 at 300 eV (Kinetic energy)

Nanotube properties 


Superior stiffness and strength to all other materials Extraordinary electric properties Reported to be thermally stable in a vacuum up to 2800 degrees Centigrade (and we fret over CPU temps over 50o C) Capacity to carry an electric current 1000 times better than copper wires Twice the thermal conductivity of diamonds Pressing or stretching nanotubes can change their electrical properties by changing the quantum states of the electrons in the carbon bonds They are either conducting or semi-conducting depending on the their structure

nanotubes have a potential for use in everyday electronics such as televisions and computers to more complex uses like aerospace materials and circuits .Nanotube uses   Can be used for containers to hold various materials on the nano-scale level Due to their exceptional electrical properties.

Nanotubes Carbon based nanotubes Switching nanotube-based memory http://www.html

enhanced thermal conductivity and longer lasting nanocrystalline materials Kinetic Energy penetrators (DoD weapon)  Nanocrystalline tungsten heavy alloy to replace radioactive depleted uranium Better insulation materials  Create foam-like structures called aerogels from nanocrystalline materials  Porous and extremely lightweight. can hold up to 100 times their weight .Applications of Nanotechnology    Next-generation computer chips  Ultra-high purity materials.

tantalum carbide. cheaper manufacturing . and titanium carbide  Much more wear-resistant and corrosion-resistant than conventional materials  Reduces time needed to manufacture parts.More applications   Improved HDTV and LCD monitors  Nanocrystalline selenide. cadmium sulfide. zinc sulfide. and lead telluride to replace current phosphors  Cheaper and more durable Harder and more durable cutting materials  Tungsten carbide.

ultra-sensitive analyzing devices. magnetic resonance imaging (MRI) or automobile alternators to name a few Pollution clean up materials  Engineered to be chemically reactive to carbon monoxide and nitrous oxide  More efficient pollution controls and cleanup .Even more applications   High power magnets  Nanocrystalline yttrium-samarium-cobalt grains possess unusually large surface area compared to traditional magnet materials  Allows for much higher magnetization values  Possibility for quieter submarines.

fibers and tubes with bio-based plastics to enhance strength and durability  Allows for stronger. railplug Stronger bio-based plastics  Bio-based plastics made from plant oils lack sufficient structural strength to be useful  Merge nanomaterials such as clays. more environment friendly materials to construct cars.Still more applications   Greater fuel efficiency for cars  Improved spark plug materials. space shuttles and a myriad of other products .

Applications wrapup  Higher quality medical implants   Current micro-scale implants aren t porous enough for tissue to penetrate and adapt to Nano-scale materials not only enhance durability and strength of implants but also allow tissue cells to adapt more readily Current tests such as First Response use gold nanoparticles in conjunction with micro-meter sized latex particles Derived with antibodies to the human chorionic gonadotrophin hormone that is released by pregnant women The antibodies react with the hormone in urine and clump together and show up pink due to the nanoparticles plamson resonance absortion qualities  Home pregnancy tests    .

Modeling and Simulation of Nanostructured Materials and Systems .

´ ³bronze age.´ and so forth.  .  Historians have linked key technological and societal events with the materials technology that was prevalent during the ³stone age.Preface Each distinct age in the development of humankind has been associated with advances in materials technology.

Significant events In materials         1665 .Max Planck «.Aluminum 1900 .Mendeleev and Meyer « Periodic Table of the Chemical Elements 1886 .John Dalton « atomic theory 1824 .Robert Hooke «material microstructure 1808 .Portland cement 1839 .Large-scale steel production 1869 . quantum mechanics .Vulcanization 1856 .

Optical fibers 1985 . A.Bakelite 1921 .Carbon nanotubes discovered by Sumio Iijima .Bucky balls (C60) discovered at Rice University 1991 .Cont.         1909 . fracture strength 1928 . Griffith «.First university initiatives attempt computational materials design 1985 .A.Staudinger« polymers (small molecules that link to form chains) 1955 .Synthetic diamond 1970 .

and different scientific and engineering disciplines are involved at each level.Why we need Computational Materials? Traditionally. however. the breadth of length and time scales may range more than 12 orders of magnitude. It is recognized. . that within the scope of materials and structures research. research institutions have relied on a discipline-oriented approach to material development and design with new materials.

molecular.To help address this wide-ranging interdisciplinary research. and supramolecular levels. . Computational Materials has been formulated with the specific goal of exploiting the tremendous physical and mechanical properties of new nano-materials by understanding materials at atomic.

. but focuses on constitutive descriptions of materials that are useful in formulating macroscopic models of material performance.Computational Materials at LaRC draws from physics and chemistry.

Benefit of Computational materials    First. of the ³Edisonian´ approach to materials research. . the Computational Materials approach lowers the likelihood of conservative or compromised designs that might have resulted from reliance on less-than-perfect materials. it increases the confidence that new materials will possess the desired properties when scaled up from the laboratory level. so that leadtime for the introduction of new technologies is reduced. it encourages a reduced reliance on costly trial and error. or serendipity. Second. Third.

.Schematic illustration of relationships between time and length scales for the multi-scale simulation methodology.

this is carried forward to an atomistic scale for initial model development.  The starting point is a quantum description of materials. Models at this scale are based on molecular mechanics or molecular dynamics. .Cont.

the models can incorporate micro-scale features and simplified constitutive relationships. .   At the next scale. Further progress up.Cont. the scale leads to the meso or in-between levels that rely on combinations of micromechanics and wellestablished theories such as elasticity.

Cont.constitutive models.  The last step towards engineering-level performance is to move from mechanics of materials to structural mechanics by using methods that rely on empirical data. . and fundamental mechanics.

.´ The scale he referred to was not the microscopic scale that was familiar to scientists of the day but the unexplored atomistic scale. In this lecture. he proposed an approach to ³the problem of manipulating and controlling things on a small scale.Nanostructured Materials   The origins of focused research into nanostructured materials can be traced back to a seminal lecture given by Richard Feynman in 1959[1].

More broadly then. to create large structures with fundamentally new molecular organization.  The nanostructured materials based on carbon nanotubes and related carbon structures are of current interest for much of the materials community. nanotechnology presents the vision of working at the molecular level. . atom by atom.

Simluation methods .

Atomistic. Molecular Methods  The approach taken by the Computational Materials is formulation of a set of integrated predictive models that bridge the time and length scales associated with material behavior from the nano through the meso scale. .

and coarse-grained. the reliance is on molecular mechanics. Molecular models encompassing thousands and perhaps millions of atoms can be solved by these methods and used to predict fundamental. . molecular level material behavior.   At the atomistic or molecular level. molecular dynamics. MonteCarlo simulation. The methods are both static and dynamic.

heat capacities. requires statistical mechanics. The conversion of this information to macroscopic observables such as pressure. energy. including atomic positions and velocities.. etc. .  Molecular dynamics simulations generate information at the nano-level.

averages corresponding to experimental measurements are defined in terms of ensemble averages.  An experiment is usually made on a macroscopic sample that contains an extremely large number of atoms or molecules. representing an enormous number of conformations. . In statistical mechanics.

For example V ! 1 / M * §Vi i !1 M where M is the number of configurations in the molecular dynamics trajectory and Vi is the potential energy of each configuration. .

1 K! M ® mi ¾ § ¯§ 2 vivi ¿ j !1 ° 1 i! Àj M N where M is the number of configurations in the simulation. . mi is the mass of the particle i and vi is the velocity of particle i. To ensure a proper average. a molecular dynamics simulation must account for a large number of representative conformations. N is the number of atoms in the system.

which is determined by the gradient of the potential energy function. t. one only needs the initial positions of the atoms. In some systems.  By using Newton¶s second law to calculate a trajectory. the positions and the velocities at time zero determine the positions and velocities at all other times.. an initial distribution of velocities and the acceleration. .e. i. the initial positions can be obtained from experimentally determined structures. The equations of motion are deterministic.

and pressure (N. temperature. and energy (N. . The result of the simulation is a time series of conformations or the path followed by each atom.   In a molecular dynamics simulation.E) or constant number of atoms. the time dependent behavior of the molecular system is obtained by integrating Newton¶s equations of motion. Most molecular dynamics simulations are performed under conditions of constant number of atoms.V.P) to better simulate experimental conditions. volume.T.

Perform dynamic analysis of trajectories. Establish heating dynamics. . Establish initial coordinates. Perform equilibration dynamics. Minimize the structure.Basic steps in the MD simulation        1. 2. 3. 5. 6. 7. Rescale the velocities and check if the temperature is correct. 4. Assign initial velocities.

this fidelity comes with a price.Monte Carlo Simulation  Although molecular dynamics methods provide the kind of detail necessary to resolve molecular structure and localized interactions. both the size and time scales of the model are limited by numerical and computational boundaries. . Namely.

The MC method is used to simulate stochastic events and provide statistical approaches to numerical Integration. . bead-spring models.   To help overcome these limitations.coarsegrained methods are available that represent molecular chains as simpler. Coarse-grain models are often linked to Monte Carlo (MC) simulations to provide a timely solution.

2. Analyze the resultant data by using statistical methods. Translate the physical problem into an analogous probabilistic or statistical model. Solve the probabilistic model by a numerical sampling experiment. 3. 1. .There are three characteristic steps in the MC simulation that are given as follows.

at some level in the multi-scale analysis the behaviour of collections of molecules and atoms can be homogenized.Continum Methods  Despite the importance of understanding the molecular structure and nature of materials. .

At this level. The continuum material is assumed to have an average density and can be subjected to body forces such as gravity and surface forces such as the contact between two bodies. the observed macroscopic behaviour is explained by disregarding the discrete atomistic and molecular structure and assuming that the material is continuously distributed throughout its volume.  . the continuum level.

The continuum can be assumed to obey several fundamental laws. is derived from momentum considerations and Newton¶s second law. the moment of momentum principle. .  The third. equilibrium. continuity.  The first. is based on the model that the time rate of change of angular momentum with respect to an arbitrary point is equal to the resultant moment. is derived from the conservation of mass.  The second.

‡The state of the continuum system is described by several thermodynamic and kinematic state variables. . ‡The equations of state provide the relationships between the non-independent state variables.‡These laws provide the basis for the continuum model and must be coupled with the appropriate constitutive equations and equations of state to provide all the equations necessary for solving a continuum problem.

. Computational approaches range from simple closed-form analytical expressions to micromechanics to complex structural mechanics calculations basedon beam and shell theory.  The continuum method relates the deformation of a continuous medium to the external forces acting on the medium and the resulting internal stress and strain.

e. the principle of virtual work is assumed valid.  The continuum-mechanics methods rely on describing the geometry.physical model). For a displacement ±based form of continuum solution. . (I. and must have a constitutive relationship to achieve a solution.

this is given as: HW ! ! ´´´ W V j j ij HI ij dV j j j j ´´´ P H u dV  ´´´ T H u dS  F H u V S .In general.

is the strain.where W is the virtual work which is the work done by imaginary or virtual displacements. a necessary and sufficient condition for equilibrium is that the virtual work done by sum of the external forces and internal forces vanish for any virtual displacement. P is the body force. The symbol is the variational operator designating the virtual quantity. T is the tractions and F is the point forces. . u is the virtual displacement. For a continuum system. is the stress.

Software for Nanomaterials .

or in a dielectric continuum including the gas phase. . and conformational searching. in a solvent cluster.BOSS-Biochemical and Organic Simulation System  The B O S S program performs (a) Monte Carlo (MC) statistical mechanics simulations for solutes in a periodic solvent box. and (b) standard energy minimizations. normal mode analysis.

bonds and hydrogen bonds. written using the LessTif widget set. It reads XYZ input and renders atoms. .XMakemol  XMakemol is a mouse-based program. for viewing and manipulating atomic and other chemical systems.

Encapsulated PostScript and Fig formats Toggling the visibility of groups of atoms Editing the positions of subsets of atoms . bond angles and torsion angles Control over atom/bond sizes Exporting to XPM.Features       Animating multiple frame files Interactive measurement of bond lengths.

A water molecule with vectors along the principal axes .

with lighting turned off .As above.

Candidate structure for the H2O(20) global minimum .

Buckminster Fullerene .

ADF is used by academic and industrial researchers worldwide in such diverse fields as pharmacochemistry and materials science .Amsterdam Density Functional (ADF) package  The Amsterdam Density Functional (ADF) package is software for first-principles electronic structure calculations.

It is currently particularly popular in the research areas of:  homogeneous and heterogeneous catalysis  inorganic chemistry  heavy element chemistry  various types of spectroscopy  biochemistry .

pattern recognition in an electron density map and maximum likelihood model parameter refinement. It is based on a unified approach to the structure solution process by combining electron density interpretation using the concept of the hybrid model.ARP/wARP ARP/wARP is a package for automated protein model building and structure refinement. .

Free atoms density modification 3. Building of the solvent structure . The present release. This includes the refinement of MR solutions and the improvement of MAD and M(S)IR(AS) phases via map interpretation 2. can be used in the following ways: 1.The ARP/wARP suite is under continuous development.0. Automatic tracing of the density map and model building. Version 6.

A suite designed for chemistry on Linux Chemsuite is composed by several program:  Chem2D: A 2D molecular drawer. process.  It can read. export and print Perkin Elmerspectra.  Molcalc: A molecular weight calculator  ChemModel3D: Molecular 3D modeler  ChemIR: An infrared spectra processor.  ChemNMR: 1D NMR Processor  ChemMC: Monte carlo Simulator and Integrator .Chemsuite .


ROHF. Briefly. and MCSCF. . GVB.General Atomic and Molecular Electronic Structure System (GAMESS)  GAMESS is a program for ab initio quantum chemistry. as well as the Density Functional Theory approximation. GAMESS can compute SCF wavefunctions ranging from RHF. and CoupledCluster approaches. Correlation corrections to these SCF wavefunctions include Configuration Interaction. UHF. second order perturbation theory. tific/Chemistry/ .Useful site http://www.

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