Revised Atomic Charges for OPLS Force Field Model of Poly(Ethylene Oxide): Benchmarks and Applications in Polymer Electrolyte

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water

abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...

Optimization of the OPLS-AA Force Field for Long Hydrocarbons.

The all-atom optimized potentials for liquid simulations (OPLS-AA) force field is a popular force field for simulating biomolecules. However, the current OPLS parameters for hydrocarbons developed using short alkanes cannot reproduce the liquid properties of long alkanes in molecular dynamics simulations. Therefore, the extension of OPLS-AA to (phospho)lipid molecules required for the study of ...

متن کامل

R.E.DD.B.: A database for RESP and ESP atomic charges, and force field libraries

The web-based RESP ESP charge DataBase (R.E.DD.B., http://q4md-forcefieldtools.org/REDDB) is a free and new source of RESP and ESP atomic charge values and force field libraries for model systems and/or small molecules. R.E.DD.B. stores highly effective and reproducible charge values and molecular structures in the Tripos mol2 file format, information about the charge derivation procedure, scri...

متن کامل

Supporting information Free Standing Graphene Oxide Paper: New Polymer Electrolyte for Polymer Electrolyte Fuel Cells

Graphite oxide was synthesized from natural flake graphite by the modified Hummers method. In brief, 200 mg of Graphite particles were immersed in Concentrated sulfuric acid (46 ml) and KMnO4 (6 g) was added slowly in small quantities in which temperature was maintained between the 0 and 5 c using an ice bath, after the complete oxidation of KMnO4, the mixture was heated to 37 c and kept at thi...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Polymers

سال: 2021

ISSN: 2073-4360

DOI: 10.3390/polym13071131