Δημοσιεύσεις

48 results
2021
[48] Individual Contributions of Adsorbed and Free Chains to Microscopic Dynamics of Unentangled poly(ethylene Glycol)/Silica Nanocomposite Melts and the Important Role of End Groups: Theory and Simulation (, , and ), In Macromolecules, volume 54, . [details] [pdf] [doi]
[47] Structure and Dynamics of Highly Attractive Polymer Nanocomposites in the Semi-Dilute Regime: The Role of Interfacial Domains and Bridging Chains (, and ), In Polymers, volume 13, . [details] [pdf] [doi]
[46] Computational insights on the molecular mechanisms across breast cancer progression combining gene differential expression and co-expression (, , , and ), In 2021 IEEE EMBS International Conference on Biomedical and Health Informatics (BHI), . [details] [pdf] [doi]
[45] Standardization and Validation of Brachytherapy Seeds’ Modelling Using GATE and GGEMS Monte Carlo Toolkits (, , , , , , and ), In Cancers, volume 13, . [details] [pdf] [doi]
[44] A Hybrid Parallel Numerical Model for Wave-Induced Free-Surface Flow (), In Fluids, volume 6, . [details] [pdf] [doi]
[43] Numerical Model of Wave-induced Coastal Hydrodynamic and Morphodynamic Processes (), In The 31st International Ocean and Polar Engineering Conference, ISOPE, . [details] [pdf]
2020
[42] A GPU-based algorithm for efficient LES of high Reynolds number flows in heterogeneous CPU/GPU supercomputers (, , and ), In Applied Mathematical Modelling, volume 85, . [details] [pdf] [doi]
[41] An adaptation of the immersed boundary method for turbulent flows over three-dimensional coastal/fluvial beds (), In Applied Mathematical Modelling, volume 88, . [details] [pdf] [doi]
[40] Large-eddy simulation of turbulent oscillatory flow over three-dimensional transient vortex ripple formations in quasi-equilibrium (), In Journal of Geophysical Research, volume 125, . [details] [pdf] [doi]
[39] Chapter 5: Molecular dynamics simulations of graphene-based polymer nanocomposites, in Carbon-Based Smart Materials (), Chapter in , De Gruyter, . [details] [pdf]
[38] Geometric Analysis of Clusters of Free Volume Accessible to Small Penetrants and Their Connectivity in Polymer Nanocomposites Containing Carbon Nanotubes (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[37] Conformational and Dynamic Properties of Short DNA Minicircles in Aqueous Solution from Atomistic Molecular Dynamics Simulations (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[36] Conformation and Diffusivity of Ring and Linear Polyethylene Oxide in Aqueous Solution: Molecular Topology Dependent Concentration Effects and Comparison with Experimental Data (), In Macromolecular Theory and Simulations, volume 29, . [details] [pdf] [doi]
[35] Molecular Dynamics Simulation of Amorphous Poly(3-hexylthiophene) (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[34] Effect of pH and Molecular Length on the Structure and Dynamics of Linear and Short-Chain Branched Poly(ethylene imine) in Dilute Solution: Scaling Laws from Detailed Molecular Dynamics Simulations (), In J. Phys. Chem. B, volume 124, . [details] [pdf] [doi]
[33] Molecular Dynamics Simulation of the Diffusion Dynamics of Linear DNA Fragments in Dilute Solution with the Parmbsc1 Force Field and Comparison with Experimental Data and Theoretical Models (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[32] Phase Boundary and Salt Partitioning in Coacervate Complexes Formed between Poly(acrylic acid) and Poly(N,N-dimethylaminoethyl methacrylate) from Detailed Atomistic Simulations Combined with Free Energy Perturbation and Thermodynamic Integration Calculations (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[31] A GPU-based algorithm for efficient LES of high Reynolds number flows in heterogeneous CPU/GPU supercomputers (), In Applied Mathematical Modelling, volume 85, . [details] [pdf] [doi]
[30] Wave and hydrodynamic processes in the vicinity of a rubble-mound, permeable, zero-freeboard breakwater (), In Journal of Marine Science and Engineering, volume 8, . [details] [pdf] [doi]
[29] Size and Diffusivity of Polymer Rings in Linear Polymer Matrices: The Key Role of Threading Events (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[28] Structure and Conformation of a Crystalline P3HT Film Adsorbed on an Alkanethiol Self‐Assembled Monolayer Deposited on Gold (), In Macromolecular Theory and Simulations, volume 29, . [details] [pdf] [doi]
[27] Dynamic Heterogeneity in Ring-Linear Polymer Blends (), In Polymers, volume 12, . [details] [pdf] [doi]
[26] Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations (), In J. Chem. Theory Comput., volume 16, . [details] [pdf] [doi]
[25] Effect of polymer concentration on the structure and dynamics of short poly(n,n-dimethylaminoethyl methacrylate) in aqueous solution: A combined experimental and molecular dynamics study (), In J. Phys. Chem. B, volume 124, . [details] [pdf] [doi]
2019
[24] Size-specific dose estimations for pediatric chest, abdomen/pelvis and head CT scans with the use of GATE (, , , , and ), In Physica Medica, volume 65, . [details] [pdf] [doi]
[23] Quantification of DNA double-strand breaks using Geant4-DNA (), In Medical Physics, volume 46, . [details] [pdf] [doi]
[22] Wave-Height Dissipation and Undertow of Spilling Breakers over Beaches of Varying Slopes ( and ), In Journal of Waterway, Port, Coastal, and Ocean Engineering, volume 145, . [details] [pdf] [doi]
[21] Mobility Parameter and Sand Grain Size Effect on Sediment Transport Over Vortex Ripples in the Orbital Regime ( and ), In Journal of Geophysical Research: Earth Surface, volume 124, . [details] [pdf] [doi]
[20] High Polymer Mass Densities at the Mouths of Carbon Nanotubes (CNTs) Control the Diffusion of Small Molecules through CNT-Based Polymer Nanocomposite Membranes (, and ), In The Journal of Physical Chemistry B, volume 123, . [details] [pdf] [doi]
[19] Molecular dynamics simulation of α-unsubstituted oligo-thiophenes: dependence of their high-temperature liquid-crystalline phase behaviour on molecular length (, and ), In J. Mater. Chem. C, The Royal Society of Chemistry, volume 7, . [details] [pdf] [doi]
[18] Ultrafast rotational motions of supported nanoclusters probed by electron diffraction (, , , , , , , and ), In Nanoscale Horiz., The Royal Society of Chemistry, . [details] [pdf] [doi]
[17] Effect of pH and Molecular Length on the Structure and Dynamics of Short Poly(acrylic acid) in Dilute Solution: Detailed Molecular Dynamics Study ( and ), In The Journal of Physical Chemistry B, volume 123, . [details] [pdf] [doi]
[16] Insights into the morphology of multicomponent organic and inorganic aerosols from molecular dynamics simulations (, and ), In Atmospheric Chemistry and Physics, volume 19, . [details] [pdf] [doi]
2018
[15] Scaling Laws for the Conformation and Viscosity of Ring Polymers in the Crossover Region around Me from Detailed Molecular Dynamics Simulations (, , and ), In ACS Macro Letters, volume 7, . [details] [pdf] [doi]
[14] Understanding the rheological behavior of polymer nanocomposites: Non-equilibrium thermodynamics modeling coupled with detailed atomistic non-equilibrium molecular dynamics simulations (, , and ), In Materials Today: Proceedings, volume 5, . [details] [pdf] [doi]
[13] 3-Arm Star Pyrene-Functional PMMAs for efficient exfoliation of Graphite in Chloroform: Fabrication of Graphene-Reinforced Fibrous Veils (, , , , , , , and ), In Nanoscale, The Royal Society of Chemistry, . [details] [pdf] [doi]
[12] Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers (, , and ), In Macromolecules, volume 0, . [details] [pdf] [doi]
[11] Molecular Dynamics Study of an Atactic Poly(methyl methacrylate)-Carbon Nanotube Nanocomposite (, and ), In The Journal of Physical Chemistry B, American Chemical Society, . [details] [pdf] [doi]
[10] Molecular simulation of the high temperature phase behaviour of α-unsubstituted sexithiophene (, , and ), In Soft Matter, The Royal Society of Chemistry, . [details] [pdf] [doi]
[9] Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite-1 (, , and ), In The Journal of Physical Chemistry C, . [details] [pdf] [doi]
[8] Mobility and settling rate of agglomerates of polydisperse nanoparticles (, , , and ), In The Journal of Chemical Physics, volume 148, . [details] [pdf] [doi]
2017
[7] Numerical Simulation of Wave Overtopping Over Low-Crested Breakwaters Using the Immersed Boundary Method ( and ), In , volume All Days, . [details] [pdf]
[6] Large-Eddy Simulation of Turbulence Characteristics of Oscillatory Flow Over 3-D Vortex Ripples ( and ), In , volume All Days, . [details] [pdf]
[5] Detailed Molecular Dynamics Simulation of the Structure and Self-Diffusion of Linear and Cyclic n-Alkanes in Melt and Blends (, and ), In Macromolecular Theory and Simulations, volume 26, . [details] [pdf] [doi]
[4] Microscopic Structure, Conformation, and Dynamics of Ring and Linear Poly(ethylene oxide) Melts from Detailed Atomistic Molecular Dynamics Simulations: Dependence on Chain Length and Direct Comparison with Experimental Data (, , , , , , , and ), In Macromolecules, volume 50, . [details] [pdf] [doi]
2016
[3] Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data (, and ), In Polymers, volume 8, . [details] [pdf] [doi]
[2] Analysis of Slow Modes in Ring Polymers: Threading of Rings Controls Long-Time Relaxation (, and ), In ACS Macro Letters, volume 5, . [details] [pdf] [doi]
[1] Transient flow of gravity-driven viscous films over substrates with rectangular topographical features (), In Microfluidics and Nanofluidics, volume 20, . [details] [pdf] [doi]