All Stories

  1. Simple model for the fracture of a polymer chain: Single-bond potential of mean force and tension-based rate constants for chain rupture
  2. Equilibration of linear polyethylene melts with pre-defined molecular weight distributions employing united atom Monte Carlo simulations
  3. Addressing the Folding of Intermolecular Springs in Particle Simulations: Fixed Image Convention
  4. Autobiography of Doros N. Theodorou
  5. Addressing Nanocomposite Systems via 3D-SCFT: Assessment of Smearing Approximation and Irregular Grafting Distributions
  6. Network dynamics: a computational framework for the simulation of the glassy state
  7. Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin
  8. Solvation Free Energy of Dilute Grafted (Nano)Particles in Polymer Melts via the Self-Consistent Field Theory
  9. Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules
  10. Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls
  11. Mixing Thermodynamics and Flory–Huggins Interaction Parameter of Polyethylene Oxide/Polyethylene Oligomeric Blends from Kirkwood–Buff Theory and Molecular Simulations
  12. A coarse-grained model for capturing the helical behavior of isotactic polypropylene
  13. Thermodynamic analysis of oligomeric blends by applying the Kirkwood-Buff theory of solutions
  14. In silico study of levodopa in hydrated lipid bilayers at the atomistic level
  15. Effect of Surface Nanopatterning on Slip: The Case of Couette Flow of Long-Chain Polyethylene Melt Flowing Past Gold Surfaces
  16. RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases
  17. Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory
  18. Molecular dynamics simulations of stretch‐induced crystallization in layered polyethylene
  19. Molecular simulations of dopamine in a lipid bilayer
  20. A three-dimensional finite element methodology for addressing heterogeneous polymer systems with simulations based on self-consistent field theory
  21. Mesoscopic simulations of star polyethylene melts at equilibrium and under steady shear flow
  22. Coarse-grained simulations of bidisperse polymer melts
  23. Molecular Dynamics Simulations of Polyethylene Bilayers
  24. Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations
  25. Structure and thermodynamics of grafted silica/polystyrene dilute nanocomposites investigated through self-consistent field theory
  26. Kinetic concepts and local failure in the interfacial shear strength of epoxy-graphene nanocomposites
  27. Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene
  28. Free energy calculations by molecular simulations of deformed polymer glasses
  29. Molecular Dynamics Test of the Stress-Thermal Rule in Polyethylene and Polystyrene Entangled Melts
  30. Atomistic simulations of long-chain polyethylene melts flowing past gold surfaces: structure and wall-slip
  31. Promising Route for the Development of a Computational Framework for Self-Assembly and Phase Behavior Prediction of Ionic Surfactants Using MARTINI
  32. Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment
  33. Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
  34. Self-Consistent Field Theory Coupled with Square Gradient Theory of Free Surfaces of Molten Polymers and Compared to Atomistic Simulations and Experiment
  35. Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems
  36. Molecular dynamics simulations of EPON-862/DETDA epoxy networks: structure, topology, elastic constants, and local dynamics
  37. Thermodynamic Analysis of n-Hexane–Ethanol Binary Mixtures Using the Kirkwood–Buff Theory
  38. Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment
  39. SimNano: A Trust Region Strategy for Large-Scale Molecular Systems Energy Minimization Based on Exact Second-Order Derivative Information
  40. Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code
  41. Tacticity Effect on the Conformational Properties of Polypropylene and Poly(ethylene–propylene) Copolymers
  42. Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory
  43. Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked “Supermolecules,” and Functionalized Supramolecular Assemblies
  44. Molecular Simulations of Nanographene Systems
  45. Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies
  46. General Methodology for Estimating the Stiffness of Polymer Chains from Their Chemical Constitution: A Single Unperturbed Chain Monte Carlo Algorithm
  47. Exploring the interactions of irbesartan and irbesartan–2-hydroxypropyl-β-cyclodextrin complex with model membranes
  48. Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations
  49. Equation of State Based Slip Spring Model for Entangled Polymer Dynamics
  50. Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites
  51. Diffusion of Aromatics in Silicalite-1: Experimental and Theoretical Evidence of Entropic Barriers
  52. Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals
  53. Mesoscopic Simulations of Crosslinked Polymer Networks
  54. Molecular Dynamics Study of Polyethylene under Extreme Confinement
  55. Molecular modeling and simulation of atactic polystyrene/amorphous silica nanocomposites
  56. Melting Point and Solid–Liquid Coexistence Properties of α1 Isotactic Polypropylene as Functions of Its Molar Mass: A Molecular Dynamics Study
  57. Molecular Modeling and Simulation of Polymer Nanocomposites at Multiple Length Scales
  58. Multiscale simulations of PS–SiO2nanocomposites: from melt to glassy state
  59. Molecular modeling and simulation of polymer nanocomposites at multiple length scales
  60. Structural and dynamical properties of nanographene molecular wires: A Molecular Dynamics study
  61. Molecular dynamics simulations of alkyl substituted nanographene crystals
  62. 2013 Danckwerts special issue on molecular modelling in chemical engineering
  63. Application of bi-Helmholtz nonlocal elasticity and molecular simulations to the dynamical response of carbon nanotubes
  64. Multiscale simulations of hexa-peri-hexabenzocoronene and hexa-n-dodecyl-hexa-peri-hexabenzocoronene
  65. Determination of the Mechanical Properties of a Poly(methyl methacrylate) Nanocomposite with Functionalized Graphene Sheets through Detailed Atomistic Simulations
  66. Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations
  67. Monte Carlo simulations of structure and entanglements in polymer melts
  68. Local Segmental Dynamics and Stresses in Polystyrene–C60 Mixtures
  69. Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory
  70. Tracking a glassy polymer on its energy landscape in the course of elastic deformation
  71. Atomistic simulations of cavitation in a model polyethylene network
  72. Structure of Polymer Layers Grafted to Nanoparticles in Silica–Polystyrene Nanocomposites
  73. Temporal disconnectivity of the energy landscape in glassy systems
  74. Structure and entanglements in short chain branched polyolefin melts
  75. Microscopic Description of Entanglements in Polyethylene Networks and Melts: Strong, Weak, Pairwise, and Collective Attributes
  76. Monte Carlo Simulation of Short Chain Branched Polyolefins: Structure and Properties
  77. On solving the master equation in spatially periodic systems
  78. Diffusion in Nanoporous Materials
  79. Lumping analysis for the prediction of long-time dynamics: From monomolecular reaction systems to inherent structure dynamics of glassy materials
  80. Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system
  81. Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations
  82. Systematic Coarse Graining of 4-Cyano-4′-pentylbiphenyl
  83. Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations
  84. Temperature Accelerated Dynamics in Glass-Forming Materials
  85. Crystallization and Melting Simulations of Oligomeric α1 Isotactic Polypropylene
  86. Prediction of Infinite Dilution Benzene Solubility in Linear Polyethylene Melts via the Direct Particle Deletion Method
  87. Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement
  88. Efficient Parallel Decomposition of Dynamical Sampling in Glass-Forming Materials Based on an “On the Fly” Definition of Metabasins
  89. Progress and Outlook in Monte Carlo Simulations
  90. Benefit of Microscopic Diffusion Measurement for the Characterization of Nanoporous Materials
  91. Diffusion in micropores
  92. Onset of Entanglements Revisited. Dynamical Analysis
  93. Onset of Entanglements Revisited. Topological Analysis
  94. Molecular Dynamics of Carbon Dioxide, Methane and Their Mixtures in a Zeolite Possessing Two Independent Pore Networks as Revealed by Computer Simulations
  95. Prediction of Sorption of CO2 in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme
  96. Probing subglass relaxation in polymers via a geometric representation of probabilities, observables, and relaxation modes for discrete stochastic systems
  97. Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites
  98. Combined Atomistic Simulation and Quasielastic Neutron Scattering Study of the Low-Temperature Dynamics of Hydrogen and Deuterium Confined in NaX Zeolite
  99. On the Role of Inherent Structures in Glass-Forming Materials: I. The Vitrification Process
  100. On the Role of Inherent Structures in Glass-forming Materials: II. Reconstruction of the Mean Square Displacement by Rigorous Lifting of the Inherent Structure Dynamics
  101. Entanglement Relaxation Time in Polyethylene: Simulation versus Experimental Data
  102. A second-order Markov process for modeling diffusive motion through spatial discretization
  103. Monte Carlo Simulation of Short Chain Branched Polyolefins in the Molten State
  104. Formation of rodlike structures of water between oppositely charged ions in decane and polyethylene
  105. Hierarchical modelling of polymeric materials
  106. Dynamical integration of a Markovian web: A first passage time approach
  107. Monte Carlo simulations of equilibrium solubilities and structure of water in n-alkanes and polyethylene
  108. Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites
  109. Coarse-Grained and Reverse-Mapped United-Atom Simulations of Long-Chain Atactic Polystyrene Melts:  Structure, Thermodynamic Properties, Chain Conformation, and Entanglements
  110. Novel Monte Carlo Molecular Simulation Scheme Using Identity-Altering Elementary Moves for the Calculation of Structure and Thermodynamic Properties of Polyolefin Blends
  111. Mesoscopic simulations of the diffusivity of ethane in beds of NaX zeolite crystals: Comparison with pulsed field gradient NMR measurements
  112. Segmental and Chain Dynamics of Isotactic Polypropylene Melts
  113. Coarse Grained End Bridging Monte Carlo Simulations of Poly(ethylene terephthalate) Melt
  114. Sorption Thermodynamics of CO2, CH4, and Their Mixtures in the ITQ-1 Zeolite as Revealed by Molecular Simulations
  115. Accelerating molecular simulations by reversible mapping between local minima
  116. Principles of Molecular Simulation of Gas Transport in Polymers
  117. Topological Analysis of Linear Polymer Melts:  A Statistical Approach
  118. From atomistic simulations to slip-link models of entangled polymer melts: Hierarchical strategies for the prediction of rheological properties
  119. A reversible minimum-to-minimum mapping method for the calculation of free-energy differences
  120. Diffusion of Long n-Alkanes in Silicalite. A Comparison between Neutron Scattering Experiments and Hierarchical Simulation Results
  121. Microscopic Origins for the Favorable Solvation of Carbonate Ether Copolymers in CO2
  122. Self-Consistent-Field Study of Compressible Semiflexible Melts Adsorbed on a Solid Substrate and Comparison with Atomistic Simulations
  123. Hierarchical modeling of amorphous polymers
  124. Coarse graining using pretabulated potentials: Liquid benzene
  125. Diffusion in Fluid Catalytic Cracking Catalysts on Various Displacement Scales and Its Role in Catalytic Performance
  126. Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation
  127. Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts
  128. Detailed Atomistic Molecular Dynamics Simulation of cis-1,4-Poly(butadiene)
  129. Structure and Volumetric Properties of Linear and Triarm Star Polyethylenes from Atomistic Monte Carlo Simulation Using New Internal Rearrangement Moves
  130. Connectivity-Altering Monte Carlo Simulations of the End Group Effects on Volumetric Properties for Poly(ethylene oxide)
  131. Transport Diffusivity of N2 and CO2 in Silicalite:  Coherent Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations
  132. Experimental and Self-Consistent-Field Theoretical Study of Styrene Block Copolymer Self-Adhesive Materials
  133. Detailed Atomistic Simulation of the Segmental Dynamics and Barrier Properties of Amorphous Poly(ethylene terephthalate) and Poly(ethylene isophthalate)
  134. Understanding and predicting structure–property relations in polymeric materials through molecular simulations
  135. Microscopic calculation of the static electric susceptibility of polyethylene
  136. Chain and local dynamics of polyisoprene as probed by experiments and computer simulations
  137. Atomistic Monte Carlo Simulation of Polybutadiene Isomers:  cis-1,4-Polybutadiene and 1,2-Polybutadiene
  138. On the separation between torsion–vibration and conformational relaxation processes in the incoherent intermediate scattering function of polyethylene
  139. Crossover from the Rouse to the Entangled Polymer Melt Regime:  Signals from Long, Detailed Atomistic Molecular Dynamics Simulations, Supported by Rheological Experiments
  140. Parallel tempering method for reconstructing isotropic and anisotropic porous media
  141. Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm
  142. Segmental Dynamics of Atactic Polypropylene As Revealed by Molecular Simulations and Quasielastic Neutron Scattering
  143. Atomistic molecular dynamics simulation of diffusion in binary liquid n-alkane mixtures
  144. Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors
  145. A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture
  146. Atomic structure of a high polymer melt
  147. Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts
  148. Linking the atomistic scale and the mesoscale: molecular orbital and solid state packing calculations on poly(p-phenylene)
  149. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. I. Single temperature end-bridging Monte Carlo simulations
  150. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel tempering end-bridging Monte Carlo simulations
  151. Mushrooms and Brushes in Thin Films of Diblock Copolymer/Homopolymer Mixtures
  152. Entanglement Network of the Polypropylene/Polyamide Interface. 3. Deformation to Fracture
  153. Calculation of the chemical potential of chain molecules using the staged particle deletion scheme
  154. Coarse-Grained Molecular Simulation of Penetrant Diffusion in a Glassy Polymer Using Reverse and Kinetic Monte Carlo
  155. Directed Bridging Methods for Fast Atomistic Monte Carlo Simulations of Bulk Polymers
  156. A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene
  157. Henry's Constant Analysis for Water and Nonpolar Solvents from Experimental Data, Macroscopic Models, and Molecular Simulation
  158. Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities
  159. Local Structure and Dynamics of trans-Polyisoprene Oligomers
  160. Prediction of Permeation Properties of CO2 and N2 through Silicalite via Molecular Simulations
  161. Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories
  162. Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts
  163. Entanglement Network of the Polypropylene/Polyamide Interface. 1. Self-Consistent Field Model
  164. Effect of Tacticity on the Molecular Dynamics of Polypropylene Melts
  165. Molecular Simulation of α-Olefins Using a New United-Atom Potential Model:  Vapor−Liquid Equilibria of Pure Compounds and Mixtures
  166. On the calculation of the chemical potential using the particle deletion scheme
  167. Molecular Simulation of the Pure n-Hexadecane Vapor−Liquid Equilibria at Elevated Temperature
  168. Preface
  169. Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts
  170. Self-consistent field model of the polymer/diblock copolymer/polymer interface
  171. Investigation of the dynamics of benzene in silicalite using transition-state theory
  172. Editorial
  173. Static atomistic modelling of the structure and ring dynamics of bulk amorphous polystyrene
  174. Geometric analysis of diffusion pathways in glassy and melt atactic polypropylene
  175. A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses
  176. Stress tensor in model polymer systems with periodic boundaries
  177. A chain of states method for investigating infrequent event processes occurring in multistate, multidimensional systems
  178. Molecular dynamics simulation of a glassy polymer surface
  179. Atomistic simulation of a glassy polymer/graphite interface
  180. Analytical treatment of the volume and surface area of molecules formed by an arbitrary collection of unequal spheres intersected by planes
  181. The effects of local structural relaxation on aluminum siting within H-ZSM-5
  182. Atomistic simulation of a glassy polymer surface
  183. Variable-density model of polymer melt/solid interfaces: structure, adhesion tension, and surface forces
  184. Interfacial structure and dynamics of macromolecular liquids: a Monte Carlo simulation approach
  185. Lattice models for bulk polymers at interfaces
  186. Microscopic structure and thermodynamic properties of bulk copolymers and surface-active polymers at interfaces. 1. Theory
  187. Microscopic structure and thermodynamic properties of bulk copolymers and surface-active polymers at interfaces. 2. Results for some representative chain architectures
  188. Structure and thermodynamics of bulk homopolymer solid interfaces: a site lattice model approach
  189. Local structure and the mechanism of response to elastic deformation in a glassy polymer
  190. Atomistic modeling of mechanical properties of polymeric glasses
  191. Detailed molecular structure of a vinyl polymer glass
  192. Shape of unperturbed linear polymers: polypropylene
  193. Diffusion and reaction in blocked and high occupancy zeolite catalysts
  194. Elementary Steps and Mechanisms: Sections 5.3– 5.5
  195. Equilibration and Coarse-Graining Methods for Polymers
  196. Atomistic Monte Carlo simulation and continuum mean field theory of the structure and equation of state properties of alkane and polymer melts