MD Simulations and Experimental Study of Structure, Dynamics, and Thermodynamics of Poly(ethylene oxide) and Its Oligomers

2003 ◽  
Vol 107 (28) ◽  
pp. 6813-6823 ◽  
Author(s):  
Oleg Borodin ◽  
Richard Douglas ◽  
Grant D. Smith ◽  
Frans Trouw ◽  
Sergio Petrucci
Keyword(s):  
Experimental Study ◽  
Ethylene Oxide ◽  
Md Simulations ◽  
Structure Dynamics ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

2021 ◽  
Author(s):  
Alechania Misturini ◽  
Germano Heinzelmann ◽  
Renato L. T. Parreira ◽  
Eduardo F. Molina ◽  
Giovanni F. Caramori
Keyword(s):  
Ethylene Oxide ◽  
Force Field ◽  
Md Simulations ◽  
High Solubility ◽  
Conventional Agriculture ◽  
Solubility In Water ◽  
Force Field Parameterization ◽  
Intensive Use ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

The intensive use of glyphosate in conventional agriculture and its high solubility in water have led to contamination of aqueous systems worldwide.

Parameterization and atomistic simulations of biomimetic membranes

2018 ◽  
Vol 209 ◽  
pp. 161-178 ◽  
Author(s):  
Daniel Ryan Barden ◽  
Harish Vashisth
Keyword(s):  
Block Copolymers ◽  
Ethylene Oxide ◽  
Force Field ◽  
Md Simulations ◽  
Atomistic Simulations ◽  
Biomimetic Membranes ◽  
Explicit Solvent ◽  
Poly Ethylene Oxide ◽  
Charmm Force Field ◽  
Poly Ethylene

We have developed CHARMM force-field compatible parameters and conducted all-atom explicit-solvent MD simulations of biomimetic membranes composed of block copolymers of poly(butadiene), poly(isoprene), and poly(ethylene oxide).

The Structure of Radiation Cross-Linked Poly (ethylene oxide) Gels

1971 ◽  
Vol 29 ◽  
pp. 76-77
Author(s):  
C. E. Cluthe ◽  
G. G. Cocks
Keyword(s):  
Molecular Weight ◽  
Ethylene Oxide ◽  
Parallel Plate ◽  
Average Molecular Weight ◽  
Radical Reaction ◽  
Free Radical Reaction ◽  
Nitrogen Gas ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene ◽  
Initial Viscosity

Aqueous solutions of a 1 weight-per cent poly (ethylene oxide) (PEO) were degassed under vacuum, transferred to a parallel plate viscometer under a nitrogen gas blanket, and exposed to Co60 gamma radiation. The Co60 source was rated at 4000 curies, and the dose ratewas 3.8x105 rads/hr. The poly (ethylene oxide) employed in the irradiations had an initial viscosity average molecular weight of 2.1 x 106.The solutions were gelled by a free radical reaction with dosages ranging from 5x104 rads to 4.8x106 rads.

Preparation of Organized Mesoporous Silica from Sodium Metasilicate Solutions in Alkaline Medium Using Nonionic Surfactants

2003 ◽  
Vol 68 (10) ◽  
pp. 2019-2031 ◽  
Author(s):  
Markéta Zukalová ◽  
Jiří Rathouský ◽  
Arnošt Zukal
Keyword(s):  
Mesoporous Silica ◽  
Ethylene Oxide ◽  
Sodium Metasilicate ◽  
Spherical Particles ◽  
Structure Directing Agent ◽  
Inorganic Species ◽  
Poly Ethylene Oxide ◽  
Acidic Conditions ◽  
Poly Ethylene ◽  
Hydrolysis Of

A new procedure has been developed, which is based on homogeneous precipitation of organized mesoporous silica from an aqueous solution of sodium metasilicate and a nonionic poly(ethylene oxide) surfactant serving as a structure-directing agent. The decrease in pH, which induces the polycondensation of silica, is achieved by hydrolysis of ethyl acetate. Owing to the complexation of Na+ cations by poly(ethylene oxide) segments, assembling of the mesostructure appears to occur under electrostatic control by the S0Na+I- pathway, where S0 and I- are surfactant and inorganic species, respectively. As the complexation of Na+ cations causes extended conformation of poly(ethylene oxide) segments, the pore size and pore volume of organized mesoporous silica increase in comparison with materials prepared under neutral or acidic conditions. The assembling of particles can be fully separated from their solidification, which results in the formation of highly regular spherical particles of mesoporous silica.

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