Zobrazeno 1 - 10
of 57 538
pro vyhledávání: '"Force field"'
Autor:
Mehmet Akif Özer, Nermin Kişi
Publikováno v:
Afyon Kocatepe Üniversitesi İktisadi ve İdari Bilimler Fakültesi Dergisi, Vol 26, Iss Özel Sayı, Pp 35-52 (2024)
Artan küreselleşme ile birlikte sürekli değişen iş dünyasında, teknolojik yenilikler hayatta kalmanın kritik bir belirleyicisi olarak kabul edilmektedir. Bu nedenle, modern çağın işletmeleri iş süreçlerinde yeni teknolojileri kullanma
Externí odkaz:
https://doaj.org/article/c8695f984c5a439dba9e565d0ae2274f
Publikováno v:
Oil Shale, Vol 41, Iss 4, Pp 309-330 (2024)
This study successfully applied reactive force field (ReaxFF) molecular dynamic simulations to study the two-stage transformation of kerogen: initially transforming into pyrolytic bitumen and then into final products. It was found that the carbonâox
Externí odkaz:
https://doaj.org/article/422c41044d8c45928669c694e9ad58b5
Autor:
Robledo Fernández, Juan Carlos1 jrobledo@litoral.edu.co
Publikováno v:
Ad-gnosis. ene-dic2021, Vol. 10 Issue 10, p117-127. 11p.
Publikováno v:
Biofuel Research Journal, Vol 11, Iss 3, Pp 2194-2210 (2024)
We explore here, through reactive force field (ReaxFF) molecular dynamics simulations, oleic acid upgrading on beta zeolite (BEA) regulated with nine silica-to-aluminium ratios (SARs) to investigate their acid-catalyzed deoxygenation and coking susce
Externí odkaz:
https://doaj.org/article/1f37964bde86430cbaaa838e1d38de35
Publikováno v:
Open Chemistry, Vol 22, Iss 1, Pp 297-308 (2024)
New transferable parameters for polytetrafluoroethylene (PTFE) compatible with the Assisted Model Building with Energy Refinement (AMBER) force field were developed by including many conformational states to improve accuracy. The Austin–Frisch–Pe
Externí odkaz:
https://doaj.org/article/5da4daa9df034646afa0359b4416b6e5
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-19 (2024)
Abstract An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer st
Externí odkaz:
https://doaj.org/article/421537d8237e4a23b8151bb15a6f9eb2
Autor:
Dr. Adriano Pierini, Ms. Vanessa Piacentini, Dr. Juan Luis Gómez‐Urbano, Prof. Andrea Balducci, Prof. Sergio Brutti, Prof. Enrico Bodo
Publikováno v:
ChemistryOpen, Vol 13, Iss 11, Pp n/a-n/a (2024)
Abstract In this work we have derived the parameters of an AMOEBA‐like polarizable forcefield for electrolytes based on tetramethoxy and tetraethoxy‐glyoxal acetals, and propylene carbonate. The resulting forcefield has been validated using both
Externí odkaz:
https://doaj.org/article/5abccb28576c4ca099bc74d7f7532cab
Publikováno v:
Heliyon, Vol 10, Iss 19, Pp e38086- (2024)
In this work, molecular dynamics simulation (MD) was used for studying the liquid-liquid extraction of acetic acid and acetone from water in the presence of nanoparticles. In the next step, the solubility parameter of acetic acid and acetone were pre
Externí odkaz:
https://doaj.org/article/3433b18346bb473ea2c6e0fc61672e2c
Publikováno v:
Meitan kexue jishu, Vol 52, Iss S1, Pp 94-106 (2024)
For the situation that coal is still capable of oxidative spontaneous combustion under different oxygen conditions, we choose three coals with different metamorphic degrees: lignite, gas coal and fatty coal, selected as experimental samples to carry
Externí odkaz:
https://doaj.org/article/9e5e22bfe84c44bfa59c7db0398f7dd7