Results are presented for the structural and thermodynamic properties of the orthorhombic phase o... more Results are presented for the structural and thermodynamic properties of the orthorhombic phase of crystalline polyethylene (PE) from detailed atomistic molecular-dynamics (MD) simulations in the NPT statistical ensemble. Two different PE crystal systems have been investigated: (a) paraffins consisting of an odd number of carbon atoms such as C23H48 and (b) infinite length PE monocrystals, at temperatures ranging from T=150
Conformations, entanglements, and dynamics in attractive polymer nanocomposites are investigated ... more Conformations, entanglements, and dynamics in attractive polymer nanocomposites are investigated by means of coarse-grained molecular dynamics simulation, for both weak and strong confinements, at nanoparticle volume fractions ϕ up to 60%.
Physical chemistry chemical physics : PCCP, Jan 11, 2017
A core-polyethylene glycol-lipid shell (CPLS) nanoparticle consists of an inorganic core coated w... more A core-polyethylene glycol-lipid shell (CPLS) nanoparticle consists of an inorganic core coated with polyethylene glycol (PEG) polymers, surrounded by a lipid bilayer shell. It can be self-assembled from a PEGylated core with surface-tethered PEG chains, where all the distal ends are covalently bonded to lipid molecules. Upon adding free lipids, a complete lipid bilayer shell can be formed on the surface driven by the hydrophobic nature of lipid tails, leading to the formation of a CPLS nanoparticle. The stability of CPLS nanoparticles in shear flow has been systematically studied through large scale dissipative particle dynamics simulations. CPLS nanoparticles demonstrate higher stability and less deformation in shear flow, compared with lipid vesicles. Burst leakage of drug molecules inside lipid vesicles and CPLS NPs can be induced by the large pores at their tips. These pores are initiated by the maximum stress in the waist region. It further grows along with the tank-treading m...
... well in predicting the steady flow kinematics and stress field of moderately concentrated pol... more ... well in predicting the steady flow kinematics and stress field of moderately concentrated polymeric solutions in complex kinematics flows up to moderate Weissenberg numbers [2-4]. However, in most of these studies the presence of end effects close to the walls has led to ...
Results are presented for the structural and thermodynamic properties of the orthorhombic phase o... more Results are presented for the structural and thermodynamic properties of the orthorhombic phase of crystalline polyethylene (PE) from detailed atomistic molecular-dynamics (MD) simulations in the NPT statistical ensemble. Two different PE crystal systems have been investigated: (a) paraffins consisting of an odd number of carbon atoms such as C23H48 and (b) infinite length PE monocrystals, at temperatures ranging from T=150
Conformations, entanglements, and dynamics in attractive polymer nanocomposites are investigated ... more Conformations, entanglements, and dynamics in attractive polymer nanocomposites are investigated by means of coarse-grained molecular dynamics simulation, for both weak and strong confinements, at nanoparticle volume fractions ϕ up to 60%.
Physical chemistry chemical physics : PCCP, Jan 11, 2017
A core-polyethylene glycol-lipid shell (CPLS) nanoparticle consists of an inorganic core coated w... more A core-polyethylene glycol-lipid shell (CPLS) nanoparticle consists of an inorganic core coated with polyethylene glycol (PEG) polymers, surrounded by a lipid bilayer shell. It can be self-assembled from a PEGylated core with surface-tethered PEG chains, where all the distal ends are covalently bonded to lipid molecules. Upon adding free lipids, a complete lipid bilayer shell can be formed on the surface driven by the hydrophobic nature of lipid tails, leading to the formation of a CPLS nanoparticle. The stability of CPLS nanoparticles in shear flow has been systematically studied through large scale dissipative particle dynamics simulations. CPLS nanoparticles demonstrate higher stability and less deformation in shear flow, compared with lipid vesicles. Burst leakage of drug molecules inside lipid vesicles and CPLS NPs can be induced by the large pores at their tips. These pores are initiated by the maximum stress in the waist region. It further grows along with the tank-treading m...
... well in predicting the steady flow kinematics and stress field of moderately concentrated pol... more ... well in predicting the steady flow kinematics and stress field of moderately concentrated polymeric solutions in complex kinematics flows up to moderate Weissenberg numbers [2-4]. However, in most of these studies the presence of end effects close to the walls has led to ...
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