Atomistic Modelling of Confined Polypropylene Chains between Ferric Oxide Substrates at Melt Temperature

The interactions and conformational characteristics of confined molten polypropylene (PP) chains between ferric oxide (Fe2O3) substrates were investigated by molecular dynamics (MD) simulations. A comparative analysis of the adsorbed amount shows strong adsorption of the chains on the high-energy surface of Fe2O3. Local structures formed in the polymer film were studied utilizing density profiles, orientation of bonds, and end-to-end distance of chains. At interfacial regions, the backbone carbon-carbon bonds of the chains preferably orient in the direction parallel to the surface while the carbon-carbon bonds with the side groups show a slight tendency to orient normal to the surface. Based on the conformation tensor data, the chains are compressed in the normal direction to the substrates in the interfacial regions while they tend to flatten in parallel planes with respect to the surfaces. The orientation of the bonds as well as the overall flattening of the chains in planes parallel to the solid surfaces are almost identical to that of the unconfined PP chains. Also, the local pressure tensor is anisotropic closer to the solid surfaces of Fe2O3 indicating the influence of the confinement on the buildup imbalance of normal and tangential pressures.

[1]  M. MacLachlan,et al.  Photonic metal-polymer resin nanocomposites with chiral nematic order. , 2016, Chemical communications.

[2]  J. Gonzalez-Gutierrez,et al.  Powder Injection Molding of Metal and Ceramic Parts , 2012 .

[3]  Vlasis G. Mavrantzas,et al.  Detailed Atomistic Simulation of a Polymer Melt/Solid Interface:  Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite , 2005 .

[4]  J. Gasteiger,et al.  ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES , 1980 .

[5]  H. Nazockdast,et al.  Effect of selective localization of carbon nanotubes in pa6 dispersed phase of PP/PA6 blends on the morphology evolution with time, part 2: Relaxation of deformed droplets after cessation of flow , 2016 .

[6]  J. Pinto,et al.  Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid‐co‐glycolic acid). Part A: Parameterization and Validation of the Force‐Field CVFF , 2016 .

[7]  S. Schuschnigg,et al.  Dissipative Particle Dynamics Models of Orientation of Weakly‐Interacting Anisometric Silicate Particles in Polymer Melts under Shear Flow: Comparison with the Standard Orientation Models , 2016 .

[8]  J. C. Canongia Lopes,et al.  All-atom force field for molecular dynamics simulations on organotransition metal solids and liquids. Application to M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) compounds. , 2013, The journal of physical chemistry. A.

[9]  Vlasis G. Mavrantzas,et al.  Molecular Structure and Work of Adhesion of Poly(n-butyl acrylate) and Poly(n-butyl acrylate-co-acrylic acid) on α-Quartz, α-Ferric Oxide, and α-Ferrite from Detailed Molecular Dynamics Simulations , 2015 .

[10]  A. Weiss,et al.  Force fields for simulating the interaction of surfaces with biological molecules , 2016, Interface Focus.

[11]  Susan J. Kerber,et al.  Stainless steel : Surface analysis , 2000 .

[12]  L. Verlet.  Computer "Experiments" on Classical Fluids. II. Equilibrium Correlation Functions , 1968 .

[13]  A. Ghoufi,et al.  Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes. , 2016, ACS applied materials & interfaces.

[14]  G. J. Fleer,et al.  Statistical theory of the adsorption of interacting chain molecules. II. Train, loop, and tail size distribution , 1980 .

[15]  Ulrich W. Suter,et al.  Atomistic modeling of mechanical properties of polymeric glasses , 1986 .

[16]  Tae Mok Gwon,et al.  Mechanical interlocking to improve metal–polymer adhesion in polymer-based neural electrodes and its impact on device reliability , 2016, Journal of Materials Science.

[17]  G. J. Fleer,et al.  Statistical Theory of the Adsorption of Interacting Chain Molecules. 1. Partition Function, Segment Density Distribution, and Adsorption Isotherms , 1979 .

[18]  R. K. Mishra,et al.  Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field. , 2013, Langmuir : the ACS journal of surfaces and colloids.

[19]  Hoover,et al.  Constant-pressure equations of motion. , 1986, Physical review. A, General physics.

[20]  D. Theodorou,et al.  Atomistic simulation of a glassy polymer surface , 1990 .

[21]  U. Schwertmann,et al.  Iron Oxides , 2003, SSSA Book Series.

[22]  A. Schwedt,et al.  Decomposition of the mixed-metal coordination polymer—A preparation route of the active Ag/Yb2O3 catalyst for the deN2O process , 2016 .

[23]  Doros N. Theodorou,et al.  Molecular dynamics simulation of a glassy polymer surface , 1991 .

[24]  Noshir A. Langrana,et al.  Structural quality of parts processed by fused deposition , 1996 .

[25]  E. Arias,et al.  Interaction of substituted poly(phenyleneethynylene)s with ligand-stabilized CdS nanoparticles , 2014 .

[26]  H. Nazockdast,et al.  Effect of selective localization of carbon nanotubes in PA6 dispersed phase of PP/PA6 blends on the morphology evolution with time, part 1: Droplet deformation under simple shear flows , 2015 .

[27]  L. Verlet.  Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .

[28]  D. Theodorou,et al.  ATOMISTIC SIMULATION OF A GLASSY POLYMER/GRAPHITE INTERFACE , 1991 .

[29]  S. Roth,et al.  From atoms to layers: in situ gold cluster growth kinetics during sputter deposition. , 2013, Nanoscale.

[30]  E. Peters,et al.  Structure of a thermoset polymer near an alumina substrate as studie by dissipative particle dynamics , 2013 .

[31]  H. Heinz.  Adsorption of biomolecules and polymers on silicates, glasses, and oxides: mechanisms, predictions, and opportunities by molecular simulation , 2016 .

[32]  S. Schuschnigg,et al.  Orientation of Anisometric Layered Silicate Particles in Uncompatibilized and Compatibilized Polymer Melts Under Shear Flow: A Dissipative Particle Dynamics Study , 2016 .

[33]  A. G. Goicochea.  Adsorption and disjoining pressure isotherms of confined polymers using dissipative particle dynamics. , 2007, Langmuir : the ACS journal of surfaces and colloids.

[34]  A. K. Tieu,et al.  Adsorption of Normal-Alkanes on Fe(110), FeO(110), and Fe2O3(0001): Influence of Iron Oxide Surfaces , 2015 .

[35]  J. Bowles,et al.  The Iron Oxides: Structure, Properties Reactions Occurrence and Uses , 1997, Mineralogical Magazine.

[36]  D. Tildesley,et al.  Molecular dynamics simulation of the orthobaric densities and surface tension of water , 1995 .

[37]  Shuichi Nosé,et al.  Constant Temperature Molecular Dynamics Methods , 1991 .

[38]  K. Daoulas,et al.  Molecular Dynamics Simulation of a Polymer Melt/Solid Interface: Local Dynamics and Chain Mobility in a Thin Film of Polyethylene Melt Adsorbed on Graphite , 2005 .

[39]  Bo Shi,et al.  Molecular dynamics simulation of the density and surface tension of water by particle-particle particle-mesh method. , 2006, The Journal of chemical physics.

[40]  P. Milani,et al.  Metal-polymer nanocomposite with stable plasmonic tuning under cyclic strain conditions , 2015 .

[41]  H. Sun,et al.  COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds , 1998 .

[42]  J. Gonzalez-Gutierrez,et al.  Models to Predict the Viscosity of Metal Injection Molding Feedstock Materials as Function of Their Formulation , 2016 .

[43]  V. Harmandaris,et al.  Hierarchical simulations of hybrid polymer-solid materials , 2013 .

[44]  Richard A. Vaia,et al.  Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials , 2008 .

[45]  Alexander D. MacKerell,et al.  All-atom empirical potential for molecular modeling and dynamics studies of proteins. , 1998, The journal of physical chemistry. B.

[46]  G. D. Smith,et al.  Stochastic Dynamics Simulations of n-Alkane Melts Confined between Solid Surfaces: Influence of Surface Properties and Comparison with Scheutjens-Fleer Theory , 1995 .

[47]  V. Harmandaris,et al.  Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations , 2015 .

[48]  H. Koerner,et al.  Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite , 2005 .

[49]  Ming-Jing Hwang,et al.  Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules , 1994, J. Comput. Chem..

[50]  T. Campos,et al.  Adsorbed water on iron surface by molecular dynamics , 2016 .

[51]  U. Suter,et al.  Detailed molecular structure of a vinyl polymer glass , 1985 .

[52]  Hiroshi Ito,et al.  Direct joining of a laser-ablated metal surface and polymers by precise injection molding , 2016 .

[53]  A Self-Consistent Charge-Embedding Methodology for ab Initio Quantum Chemical Cluster Modeling of Ionic Solids and Surfaces: Application to the (001) Surface of Hematite (α-Fe2O3)† , 2002 .

[54]  G. Dalpian,et al.  Effect of Charges on the Interaction of a Water Molecule with the Fe2O3(0001) Surface , 2016 .

[55]  S. Schuschnigg,et al.  Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations , 2016 .

[56]  Patrice Malfreyt,et al.  Interactions and Ordering of Ionic Liquids at a Metal Surface. , 2012, Journal of chemical theory and computation.

[57]  F. Faupel,et al.  Molecular dynamics simulation of gold cluster growth during sputter deposition , 2016, 1602.06265.