The martini model in materials science
The Martini model, a coarse‐grained force field initially developed with biomolecular
simulations in mind, has found an increasing number of applications in the field of soft …
simulations in mind, has found an increasing number of applications in the field of soft …
A view on the future of applied thermodynamics
JC De Hemptinne, GM Kontogeorgis… - Industrial & …, 2022 - ACS Publications
Thermodynamics is the science of the interactions between energy and matter. It was
formalized in the late 19th century and remains an essential piece in solving many …
formalized in the late 19th century and remains an essential piece in solving many …
Perspectives on Molecular Simulation of CO2/CH4 Competitive Adsorption in a Shale Matrix: A Review
Y Sun, Y Ma, B Yu, W Zhang, L Zhang, P Chen… - Energy & …, 2024 - ACS Publications
With the increasing global energy demand, unconventional oil and gas, especially shale
gas, have become an important natural gas resource. In the modern petroleum engineering …
gas, have become an important natural gas resource. In the modern petroleum engineering …
Coarse-Grained Molecular Dynamics Simulation of Cobalt Nanoparticle in the n-Octacosane–Water Mixture: The Effect of Water Concentration and Nanoparticle Size
KD Papavasileiou, LD Peristeras… - The Journal of …, 2022 - ACS Publications
The Fischer–Tropsch synthesis (FTS) is central in the Gas-to-Liquids (GTL) process, which is
commercially used in the production of environmentally benign transportation fuels from …
commercially used in the production of environmentally benign transportation fuels from …
Density functional theory and molecular dynamics simulation of water molecules confined between two-dimensional graphene oxide surfaces
M Abbaspour, A Morsali - Journal of Molecular Graphics and Modelling, 2024 - Elsevier
In this work, the interaction potentials of water molecule with the two-dimensional graphene
oxide (GO) surfaces containing epoxy groups have been determined using the M06–2X/6 …
oxide (GO) surfaces containing epoxy groups have been determined using the M06–2X/6 …
Density functional theory and molecular dynamics simulation of water molecules confined between parallel graphene oxide surfaces using new interaction potentials
M Abbaspour, A Morsali - Physica Scripta, 2024 - iopscience.iop.org
In this study, the interaction potential of water molecule with a graphene oxide (GO) plate
containing OH and O groups has been calculated using the M06-2X/6-31g (d, p) level of …
containing OH and O groups has been calculated using the M06-2X/6-31g (d, p) level of …
INDUSTRIAL APPLICATIONS MOHSEN FAROKHNEZHAD, HOSSEIN ARAB, ABBAS ALIABADI, BEHESHTEH SOHRABI
F ARKAN - Surface Engineering of Graphene and Graphene …, 2024 - books.google.com
In the last few decades, advances in various industries have focused on higher speed,
larger capacity and smaller size. However, now people are looking for more comfortable …
larger capacity and smaller size. However, now people are looking for more comfortable …
[图书][B] Biomass to Bioenergy: Modern Technological Strategies for Biorefineries
S Nanda, AK Dalai - 2023 - books.google.com
Biomass to Bioenergy: Modern Technological Strategies for Biorefineries provides an in-
depth review of the latest innovations and developments in biomass conversion …
depth review of the latest innovations and developments in biomass conversion …
[PDF][PDF] Study of diffusion aspects in confined media subject to external electric potential for application in catalysis via Molecular Dynamics simulations
FN Braga - 2022 - repositorio.unicamp.br
The study of confined fluids has applications in several areas of science and engineering.
The importance of understanding the behavior of these systems is not restricted to …
The importance of understanding the behavior of these systems is not restricted to …