1 Unit 10: Part 1: Polarity and Intermolecular Forces

Total Page:16

File Type:pdf, Size:1020Kb

1 Unit 10: Part 1: Polarity and Intermolecular Forces Name: ________________________ Block: ____________ Unit 10: Part 1: Polarity and Intermolecular Forces Intermolecular Forces of Attraction and Phase Changes Intramolecular Bonding: attractive forces that occur between atoms WITHIN a molecule; these are true chemical bonds, of two types: 1. ionic bond = electrostatic attraction between metal cation and non-metal anion 2. covalent bond = electron pair sharing between non-metal and non-metal Intermolecular Forces of Attraction: attractive forces that occur BETWEEN molecules 4 types of Intermolecular Forces of attraction: o Dipole - Dipole: strongest type of intermolecular forces of attraction between 2 polar molecules with dipole moments o Hydrogen Bonding: strong intermolecular forces of attraction between hydrogen and highly electronegative oxygen, nitrogen or fluorine of 2 different polar molecules *both molecules must have dipole-dipole forces* o London Dispersion Forces: weak intermolecular forces of attraction between NON- polar molecules; larger mass molecules have higher London Dispersion forces. o Van der Waal's Forces: weak, temporary intermolecular forces of attraction between molecules, assume present in all molecules - polar/non-polar What is an Intermolecular Force? Force between molecules (weak force) Differs from an intramolecular force (strong force) which forms Covalent Bonds Intramolecular Intermolecular Forces Forces Covalent Bonds H-Bonds Dipole-dipole London Dispersion 400 kcal 12-16 kcal 2-0.5 kcal Less than 1 kcal Notice: covalent bonds are almost 40 times the strength What creates an Intermolecular force? • Unequal distribution of electrons • Created as a result of differences in: • Electronegativity 1 Phase change = when energy enters or leaves a compound to cause changes from solid, liquid, or gas phases; substance overcomes weak intermolecular forces of attraction 6 phase changes: 1. melting = solid - liquid 4. condensation = gas - liquid 2. freezing = liquid - solid 5. deposition = gas - solid 3. evaporation = liquid - gas 6. sublimation = solid - gas Normal melting point = temperature where substance is in equilibrium between solid and liquid phases at standard pressure of 1 atm. Normal boiling point = temperature where substance is in equilibrium between liquid and gas phases at standard pressure of 1 atm. In order for a substance to move between the states of matter; for example, to turn from a solid into a liquid, which is called fusion, or from a liquid to a gas (vaporization), energy must be gained or lost. (As we move from solid to gas it is gained and from gas to a solid it is lost. Why? Molar Heat of Vaporization requires more energy to change phase from liquid to gas phase. Gas molecules have high kinetic energy and distance between gas molecules is very high, requiring more energy to overcome the intermolecular forces of attraction.) Changes in the states of matter are often shown on phase diagrams, and you will probably see at least one of two different types of phase diagrams. Let’s start with the phase diagram for water. The phase diagram for water is a graph of pressure versus temperature. Each of the lines on the graph represents an equilibrium position, at which the substance is present in two states at once. For example, anywhere along the line that separates ice and water, melting and freezing are occurring simultaneously. The intersection of all three lines is known as the triple point (represented by a dot and a T on the figure). At this point, all three phases of matter are in equilibrium with each other. Point X represents the critical point, and at the critical point and beyond, the substance is forever in the vapor phase. This diagram allows us to explain strange phenomena, such as why water boils at a lower temperature at higher altitudes, for example. At higher altitudes, the air pressure is lower, and this means that water can 2 reach the boiling point at a lower temperature. Interestingly enough, water would boil at room temperature if the pressure was low enough! Example What happens to water when the pressure remains constant at 1 atm but the temperature changes from - 10ºC to 75ºC? Explanation Looking at the phase change diagram for water and following the dashed line at 1 atm, you can see that water would begin as a solid (ice) at 0ºC and begin melting. So from 10º C to 75º C water would be in a liquid phase until it reaches 100ºC. The second type of phase change graph you might see on the SAT II Chemistry exam is called a heating curve. This is a graph of the change in temperature of a substance as energy is added in the form of heat. The pressure of the system is assumed to be held constant, at normal pressure (1 atm). As you can see from the graph below, at normal pressure water freezes at 0ºC and boils at 100ºC. The plateaus on this diagram represent the points where water is being converted from one phase to another; at these stages the temperature remains constant since all the heat energy added is being used to break the attractions between the water molecules. 3 Part 2: Solutions Vocabulary Solution - a homogeneous mixture of two or more substances in a single physical state Solvent‐ substance that does the dissolving Solute‐ substance that is dissolved Soluble‐ when a substance is able to dissolve in another substance Insoluble‐ when a substance cannot dissolve in another substance Alloy‐ solution containing two or more metals Miscible‐ when two liquids can dissolve in one another in any amount Immiscible‐ when two liquids do not mix together Aqueous solution‐ a solution where the solvent is water Concentration‐ a solution that contains a large amount of solute Dilute‐ a solution that contains a little solute Saturated‐ a solution that contains a maximum amount of solute Unsaturated‐ a solution that contains below the maximum amount of solute Supersaturated‐ a solution that contains above the maximum amount of solvent Solubility‐ describes the maximum amount of solute that can be dissolved in a solvent at a given temperature The rate at which a solution is formed is affected by: Surface area (particle size)‐ More surface area, smaller particles dissolves FASTER Temperature‐ Increase temperature will increase the dissolving rate Agitation Example stirring, shaking, mixing will increase the dissolving rate 4 Measuring Solution Concentrations Molarity Molarity (M)- the number of moles of solute dissolved in each liter of solution M = mol L Calculate the molarity of a solution formed by mixing 10.0 g of sulfuric acid (H2SO4) with enough water to make 100.0 mL of solution. 1. Calculate the moles of sulfuric acid. 10.0 g H2SO4 1 mol H2SO4 = 0.102 mol H2SO4 98.08 g H2SO4 2. Calculate liters of solution. 100.0 mL 1 L = 0.1000L 1000 mL 3. Calculate molarity. M = mol 0.102 mol H2SO4= 1.02 M L 0.1000L What mass of sodium nitrate is needed to produce 500.0 mL of a 0.50 M solution? M = mol 0.50 M = . X = 0.25 mol NaNO3 L 0.5000L 0.25 mol NaNO3 85.00 g = 21.25 g NaNO3 1 mol Molality (m)- moles of solute per kilogram of solution (mol/kg) What is the molality of saltwater that contains 684 g of NaCl in 20.0 mL of water? Step 1 convert to moles 684 g NaCl 1 mol NaCl = 11.70 mol NaCl 58.45 g NaCl Step 2 convert to kilograms (1 ml of water is equal to 1 g of water) 20.0 g 1 Kg = 0.0200 kg 1000 g Step 3 convert to molality m = mol 11.70 mol NaCl = 585 m kg 0.0200kg 5 Dilutions Dilutions- many solutions come as concentrated stock solutions and must be diluted before use. M1V1 = M2V2 What volume of a 12.0 M stock solution of hydrochloric acid is required to make 250.0 mL of a 0.10 M solution? M1 = 12.0 M M2 = 0.10 M V1 = ? V2 = 250.0 mL 12.0 M X = (0.10 M) (250.0 mL) 12.0 M X = (0.10 M) (250.0 mL) 12.0 M 12.0 M X = 2.08 mL You would add 2.08 mL to a volumetric flask. You would than add 247.02 mL to the flask for a final volume of 250.0 mL. You now have 250.0 mLof 0.10 M solution. 6 Solubility - We can predict miscibility using the rule “LIKE DISSOLVES LIKE” Polar + Polar = miscible Polar + ionic = miscible Non-polar + Non-polar = miscible Non-polar + ionic = immiscible Polar + non-polar = immiscible To determine polarity Polar Rules Non-polar Rules Hydroxyl group – OH Organic changes CxHy Polar solutes dissolves in polar Dissolves in non-polar substance solvent Asymmetric molecule w/ polar bonds Symmetric molecule w/polar bonds Lone pairs on central atom No polar bonds (look at ionic bonds electronegativity difference) Polar Examples Non-polar Examples Water, Salts, Sugar, Acids, Bases, Butter, oil, lard, Some Paints Ammonia Soap is an emulsifier: Has a polar and non-polar end. Non-polar end dissolves in oil, Polar end dissolves Oil in water: water and oil appear to mix Substances that DO NOT dissolve in water are hydrophobic Substances that DO dissolve in water are hydrophilic 7 Solubility Charts The __Solubility_ of a solute dissolved in 100g of water is tested at different temperatures. The amount in grams is plotted on a graph based on the __Saturation_. Then the data points are Connected by a line or curve. The curve represents the maximum amount of a solute dissolved in 100g of water for ALL temperatures between 0°C and 100°C. Q: Why is the scale only between 0°C and 100°C? Water boils and turns to a gas at 100° C At 40°C, 100g of water can dissolve how much solute? Between 44 to 45 g Will 50 grams dissolve in 100g of water at 75°C? Yes For any point _below__ the solubility curve the solution is _Unsaturated_.
Recommended publications
  • Intro Bonding and Properties-2016-4U
    Introduction to Bonding and Properties of Ionic and Molecular Covalent Compounds SCH4U_2016 1. Ionic Bonding - Ionic solids are generally stable and the bonds are relatively strong. - electrostatic attraction between oppositely charged ions forming a 3-D crystalline lattice structure - crystal lattice energy is the energy liberated when one mole of an ionic crystal is formed from the gaseous ions, high stability reached when energy is lost. Properties - do not conduct an electric current in the solid state, why? - in the liquid phase, i.e when molten, they are relatively good conductor of an electric current, why? - when soluble in water form good electrolytes, why? - relatively high M.P. and B.P. (>500°C, >100°C) - do not readily vaporize at room temperatures. These solids have relatively low volatility, low vapour pressure, this also indicates that a.... - brittle, easily broken under stress, why? 2. MOLECULAR CRYSTALS Covalent bonding, the sharing of electrons is known as an intra molecular force. Properties - neither solids nor liquids conduct an electric current. This indicates ... - many exist as gases at room temperature or as volatile solids and liquids, indicating ... - M.P. and B.P. are relatively low, thus indicating ... - Solids are soft and waxy - Large amount of energy required to decompose in simple substance, indicating ... Covalent Bonding How do these work? Covalent bonding occurs between atoms that have quite high electronegativities, i.e. between two non- metals. Example: H + H sssssd H— H In covalent bonding the two atoms involved share some of their valence electrons. The attraction of the two nuclei for these shared electrons results in the atoms being bonded together.
    [Show full text]
  • Inter and Intra Molecular Forces
    Properties of Solutions Why do things Melt or boil? Made by Schweitzer 10-25-04 What factors affect whether a substance will be a solid, liquid or a gas? Simple…Attraction The more attraction there are between the atoms the more likely they will be a liquid or a solid. If there isn’t any attraction then they will be a gas. Think of these attractions like glue. The more glue the harder it is to separate. Therefore higher boiling points and more likely to be a liquid or even solid at room temperature. Types of Solids Type of solid is determined by type of bond Ionic: metal= Non-metal Covalent: non-metal = non-metal Metallic: metals Network covalent: only C, Si, Ge Types of Bonds Ionic Very strong bond. Results in a solid with very high melting points. High Attractions are due to + and negative ions bundled together in a lattice crystal. Lattice Crystal / Lattice Energy Energy that is tied up in crystal structure. Greater the difference of charge the stronger the crystal structure. +1…-1 vs. +3…-3 Atomic radius Greater distance lower attraction What about the melting point of these substances? Compound NaF NaCl NaBr NaI MgO Why the difference? Melting Point Lattice Energy Compound (Centigrade) (kcal/mol) NaF 988 -201 NaCl 801 -182 NaBr 790 -173 NaI 660 -159 MgO 2800 -3938 Why the difference? Interionic Lattice Melting Point Atomic Compound Distance Energy (Centigrade) Radius and (Angstroms) (kcal/mol) Differnce of charge NaF 2.31 988 -201 The larger the distance NaCl 2.79 801 -182 between nuclei the lower the NaBr 2.94 790 -173 attraction between atoms NaI 3.18 660 -159 MgO 3.0 2800 -3938 Atomic radius Summary of Ionic compounds When you melt ionic compounds you are breaking an ionic bond! Very hard Factors affecting ionic bonds.
    [Show full text]
  • Chapter 10: Intermolecular Forces: the Uniqueness of Water
    Chapter 10: Intermolecular Forces: The Uniqueness of Water Learning Objectives 10.1: Intramolecular Forces versus Intermolecular Forces • Be able to compare and contrast intramolecular forces of attraction with intermolecular forces of attraction for ionic, covalent, molecular, and metallic materials. See the table given below. Comparing Intramolecular and Intermolecular Forces of Attraction Intramolecular Force Intermolecular Force(s) Examples Ionic Bond Electrostatic force NaCl, BaF2 Covalent Bonds forming a Covalent Bond C(diamond), SiO2 Network Solid Covalent Bond Hydrogen bonding See examples in previous table. Dipole-dipole forces London dispersion forces Metallic Bond (“sea of electrons”) Ag, Na • Be able to use the Kinetic Molecular Theory of Matter to compare and contrast the physical properties of gases, liquids, and solids. Focus on volume, shape, compressibility, relative density, and molecular motion. 10.2: Dispersion Forces & 10.3: Interactions among Polar Molecules • Be able to compare and contrast the intermolecular forces of attraction (IFA or IMF; sometimes called “van der Waals forces”) for molecular compounds. See the table given below and Table 10.3 in text. • Understand that as molar mass increases, melting points of similar nonpolar compounds increase due to a greater number of electrons and the resulting ease in polarizability (see Tables 10.1 & 10.2; see Fig. 10.3 in text). • Be able to use intermolecular forces of attraction to explain relative melting points, boiling points, surface tensions, viscosities, specific heats, and vapor pressures for a given series of molecular compounds. Intermolecular Forces of Attraction (“van der Waals forces”) Type Strength Attraction Examples Hydrogen bonding Strongest “H” on one molecule is attracted to “F,” H2O, NH3, HF, base “O,” or “N” on an adjacent molecule.
    [Show full text]
  • Covalent Bonds Are Formed Between What
    Covalent Bonds Are Formed Between What Skip subserves wholesomely if hoity-toity Sinclare intensifies or overstrode. Proteiform and flip Hernando reave so unnecessarily that Leroy disenchants his immobilisations. Thadeus is wholesomely semiotic after simple Otho dares his fundi yestreen. Here to perform and requires that between covalent bonds are formed An ionic compounds do string instruments need some countries exceed their electronegativity, what covalent or more common name each. How do we name. Which create these statements correctly describes covalent bonds. When an antidote for photosynthesis, what covalent sodium attraction between what are much! Gas configuration for these atoms are typically a full electron wavefunctions spread out ionic and what covalent. The covalent bonding model helps predict many of the physical properties of compounds. Two atoms of different elements can income share electrons to discern a covalent bond provided really are of comparable electronegativity. Ammonia can be formed from a combination reaction of its elements. By white spheres and what properties in chemistry, for submitting feedback provided in between what do we obtain alkanes? The combination reaction: one electron pairs or more polarity varies widely separated. An oxygen atom having electron configuration 1s 2s2p forms a lower bond. A covalent bond is formed between Doubtnut. Sometimes two covalent bonds are formed between two atoms by each atom sharing two electrons for blood total to four shared electrons For splash in the. Greater the polarization effects greater will jail the covalent character imparted into the ionic bond. However, still this molecule is stable. As a lewis diagrams, if taken by shared with a full valence shells and hydrogen.
    [Show full text]
  • Intermolecular Forces and Liquids and Solids
    Intermolecular Forces and Liquids and Solids 1 Intermolecular Forces and Liquids and Solids y Kinetic Molecular Theory of Liquids and Solids (12.1) y Intermolecular Forces (12.2) y Properties of Liquids (12.3) y Crystal Structures (12.4) y Bonding in Solids (12.5) y Phase Changes (12.6) y Phase Diagrams (12.7) 12.1 The Kinetic Molecular Theory of Liquids and Solids y How are solids and liquids modeled on the particle-level? y How does this help explain macroscopic properties of solids and liquids? Intermolecular Forces and Liquids and Solids H2O(g) H2O(l) H2O(s) Figure 1.2, p. 4 12.1 The Kinetic Molecular Theory of Liquids and Solids Table 12.1, p. 403 12.1 The Kinetic Molecular Theory of Liquids and Solids y Does the molecular structure of the substance on the particle level affect function or properties on the macroscopic level? We finally connect between the abstract (the bonding and structure of substances) to the observed (the function and properties of substances) 12.2 Intermolecular Forces y What are intramolecular forces: ◦ Forces that hold atoms together in a molecule y What are intermolecular forces: ◦ attractive forces between molecules y How do we model these? Intermolecular force (between molecules) ◦ Let’s consider water: Intramolecular force (covalent bonds in molecules) 12.2 Intermolecular Forces Intermolecular vs Intramolecular •41 kJ to vaporize 1 mole of water (inter) • 930 kJ to break all O‐H bonds in 1 mole of water (intra) Intermolecular force Generally, intermolecular (between molecules) forces are much weaker than intramolecular forces.
    [Show full text]
  • CHAPTER 5 Fall 2005 Exam 3 Review Topics
    McCord CHAPTER 5 Fall 2005 Exam 3 Review Topics Ion-Ion interaction: I really hate putting this down as a Chapter 5 – Which Sections for the Exam? true intermolecular force. It is certainly a great force – Chapter 5: Definitely all of sections 1-8. Then you need just as strong and as powerful as the intramolecular to know bits of sections 9 through 16 – YOU get to forces of covalent bonds. Ion-ion interaction IS the decide how much YOU want to know on those sections. reason we have ionic compounds. All ionic compounds are solids because of this great big pull that cations have on anions (and vice versa). Ion-ion interaction is what Carry over from previous chapters gives us the large values for the crystal lattice energy of In order to understand the discussion about dipoles and salts (i.e. ionic compounds). The potential energy (EP) of partial charges, you MUST know what those are and this interaction is what polarity is. Chapter 3 introduced this concept. You should also still know your periodic table trends – z z E " 1 2 especially size and electronegativity. P r Why molecules stick Where z1 and z2 are the charges on the two ions and r is the distance between them. It’s worth noting that when If molecules had no sticking power, all substances would oppositely charged ions are involved (positive/negative), be gases. There would be no condensed phases of solid ! the potential energy is lowered (negative values). or liquid. Well thank goodness there ARE forces of Positive (higher) potential results when like charges attraction (the sticky) between molecules.
    [Show full text]
  • Intermolecular Forces
    Oakland Schools Chemistry Resource Unit Intermolecular Forces Brook R. Kirouac David A. Consiglio, Jr. Southfield‐Lathrup High School Southfield Public Schools Bonding: Intermolecular Forces Content Statements: C2.2: Chemical Potential Energy Potential energy is stored whenever work must be done to change the distance between two objects. The attraction between the two objects may be gravitational, electrostatic, magnetic, or strong force. Chemical potential energy is the result of electrostatic attractions between atoms. C3.3: Heating Impacts Heating increases the kinetic (translational, rotational, and vibrational) energy of the atoms composing elements and the molecules or ions composing compounds. As the kinetic (translational) energy of the atoms, molecules, or ions increases, the temperature of the matter increases. Heating a sample of a crystalline solid increases the kinetic (vibrational) energy of the atoms, molecules, or ions. When the kinetic (vibrational) energy becomes great enough, the crystalline structure breaks down, and the solid melts. C4.3: Properties of Substances Differences in the physical and chemical properties of substances are explained by the arrangement of the atoms, ions, or molecules of the substances and by the strength of the forces of attraction between the atoms, ions, or molecules. C4.4: Molecular Polarity The forces between molecules depend on the net polarity of the molecule as determined by shape of the molecule and the polarity of the bonds. C5.4: Phase/Change Diagrams Changes of state require a transfer of energy. Water has unusually high-energy changes associated with its changes of state. Content Expectations: C2.1c: Compare qualitatively the energy changes associated with melting various types of solids in terms of the types of forces between the particles in the solid.
    [Show full text]
  • Developing Computational Tools for Organic and Medicinal Chemistry
    From Desktop to Benchtop – Developing Computational Tools for Organic and Medicinal Chemistry Mihai Burai-Patrascu A thesis submitted to McGill University in partial fulfillment of the requirements for the degree of Doctor of Philosophy. Department of Chemistry McGill University Montréal, Québec, Canada April 2020 © Mihai Burai-Patrascu, 2020 Abstract Organic and medicinal chemistry research contribute extensively to the discovery, optimization, and ton-scale production of numerous small molecules, such as novel drugs that treat life-threatening diseases. This research can be put in the context of the COVID-19 global pandemic, which has claimed many lives, shut down the entire planet, and made humanity reliant on chemistry (amongst which organic and medicinal chemistry play a key role) and biochemistry research to come up with innovative solutions in a short amount of time. A major hurdle in organic and medicinal chemistry research is the production of these complex life-saving small molecules and the tedious and time-consuming syntheses they require. To offset this, these two fields of chemistry make use of a different branch of chemistry, namely computational chemistry. Over the years, computational chemistry has become a trusted partner of experimental chemistry and has significantly contributed to the discovery of novel drugs. However, computational chemistry often requires expertise in both chemistry and coding, the latter of which most experimentalists do not possess. As such, in this thesis I seek to develop and interface computational tools with organic and medicinal chemistry to improve the molecular discovery rate. The majority of the tools that we have developed have been implemented in our drug discovery platform FORECASTER and in our asymmetric catalyst design platform VIRTUAL CHEMIST, to enable chemists to use powerful software developed by chemists for chemists.
    [Show full text]
  • 12.01 Intermolecular Forces Keeping Matter Together
    12.01 Intermolecular Forces Keeping Matter Together Water crystal Nature’s Forces and the Magic of Water Dr. Fred Omega Garces Chemistry 152 Miramar College 1 Liquids and Solids and IMF 05.2015 Phases of Matter: Terminology Energy is required for phase changes to occur. Solid-Liquid-Gas Triangle 2 Liquids and Solids and IMF 05.2015 Heating Cooling Curve From Ice to Steam and Vice-versa Stage1 Stage2 Stage3 Stage4 Stage5 2.08 J 40.7 kJ g ° mol 6.01 kJ 0.43 cal mol g ° 2.05 J 80 cal g ° g 540 cal 0.49 cal 4.184 J g ° g g ° 1 cal g o Heat Addition What is the energy needed to take 1g H2O at 0°C to 100°C ? 80 +100+ 540 =720cal 3 Liquids and Solids and IMF 05.2015 Intermolecular Forces At the molecular level: Molecules or matter is held together by “glue” called intermolecular forces SOLID LIQUID GAS Energy added (K.E. increases) 4 Liquids and Solids and IMF 05.2015 Keeping Matter together Intramolecular Forces - Force which keeps molecule together, i.e., bonds. Intermolecular Forces - Attractive force between molecules. Responsible for keeping matter in solid or liquid phase. 5 Liquids and Solids and IMF 05.2015 The Forces be with You 2 Basic types of Intramolecular Force Ion - Ion - Electrostatic attraction Covalent Bonds - Mutual sharing of electrons 4 Basic types of Intermolecular Force* 1. Ion - dipole: Ion is attracted to polar molecule (NaCl in water) 2. dipole - dipole: Polar molecules attracted to each other. 3. dipole - induce dipole: Polar molecules attracted to nonpolar molecules.
    [Show full text]
  • Download Author Version (PDF)
    Chemistry Education Research and Practice Accepted Manuscript This is an Accepted Manuscript, which has been through the Royal Society of Chemistry peer review process and has been accepted for publication. Accepted Manuscripts are published online shortly after acceptance, before technical editing, formatting and proof reading. Using this free service, authors can make their results available to the community, in citable form, before we publish the edited article. We will replace this Accepted Manuscript with the edited and formatted Advance Article as soon as it is available. You can find more information about Accepted Manuscripts in the Information for Authors. Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content. The journal’s standard Terms & Conditions and the Ethical guidelines still apply. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains. www.rsc.org/cerp Page 1 of 29 Chemistry Education Research and Practice Dynamic Article Links ► Journal Name 1 2 3 Cite this: DOI: 10.1039/c0xx00000x 4 5 www.rsc.org/xxxxxx ARTICLE TYPE 6 7 Are creative comparisons developed by prospective chemistry teachers’ 8 9 evidence of their conceptual understanding? The case of inter and 10 Manuscript 11 intramolecular forces 12 13 14 15 5 Gulten Sendur 16 17 The aim of this study is to determine prospective chemistry teachers’ creative comparisons about the 18 basic concepts of inter and intramolecular forces, and to uncover the relationship between these creative 19 comparisons and prospective teachers' conceptual understanding.
    [Show full text]
  • The Molecular Dynamic Finite Element Method (MDFEM)
    Copyright © 2010 Tech Science Press CMC, vol.19, no.1, pp.57-104, 2010 The Molecular Dynamic Finite Element Method (MDFEM) Lutz Nasdala1, Andreas Kempe1 and Raimund Rolfes1 Abstract: In order to understand the underlying mechanisms of inelastic mate- rial behavior and nonlinear surface interactions, which can be observed on macro- scale as damping, softening, fracture, delamination, frictional contact etc., it is necessary to examine the molecular scale. Force fields can be applied to simulate the rearrangement of chemical and physical bonds. However, a simulation of the atomic interactions is very costly so that classical molecular dynamics (MD) is re- stricted to structures containing a low number of atoms such as carbon nanotubes. The objective of this paper is to show how MD simulations can be integrated into the finite element method (FEM) which is used to simulate engineering structures such as an aircraft panel or a vehicle chassis. A new type of finite element is re- quired for force fields that include multi-body potentials. These elements take into account not only bond stretch but also bending, torsion and inversion without using rotational degrees of freedom. Since natural lengths and angles are implemented as intrinsic material parameters, the developed molecular dynamic finite element method (MDFEM) starts with a conformational analysis. By means of carbon nan- otubes and elastomeric material it is demonstrated that this pre-step is needed to find an equilibrium configuration before the structure can be deformed in a suc- ceeding loading step. Keywords: Force fields, molecular dynamic finite element method (MDFEM), carbon nanotubes, elastomeric material, particle mechanics, continuum mechanics.
    [Show full text]
  • Intermolecular Forces
    Chapter 14 – Intermolecular Forces 14.1 Types of Intermolecular Forces What is the difference between a bond and an intermolecular force? • Bonds: between atoms. This is the force that holds atoms together within a molecule aka intramolecular force. Intermolecular Force: Polar and Nonpolar covalent bonds are Between MOLECULES examples of bonds. These bonds are ~10X stronger than intermolecular forces. • Intermolecular Force (IMF): between molecules. This is the force that holds molecules together. It is a Bond: Between form of “stickiness” between molecules. ATOMS Examples of intermolecular forces are London dispersion forces (LDF), dipole- dipole forces (DDF), and hydrogen bridging forces (HBF). When we use the word “force” we are referring to intermolecular forces. o London Dispersion Forces (LDF): Sometimes called induced dipole forces or just dispersion forces. Temporary dipole attractions between nonpolar molecules that form due to shifting electrons. Electrons can concentrate in one region, which results in a temporary dipole that disappears when the electrons shift again. So a temporary partially negative charge, - and partially positive charge, +, forms. This is the only type of IMF between nonpolar molecules. Bigger molecules or atoms usually have stronger dispersion forces. (More electrons) 1) Two nonpolar molecules with no attractive forces between them. + - 2) As electrons shift within one of the molecules, a temporary dipole may appear. 3) An adjacent molecule will be attracted to the molecule with the + - + - temporary dipole and a new dipole within the second molecule will be induced. This creates the London dispersion force. 4) The electrons move back and the temporary dipoles disappear. This makes the LDF a weak force, it is only temporary.
    [Show full text]