Classical electrostatics for biomolecular simulations
Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …
potential-energy functions to model molecular systems at the atomic level. In this …
How fast does water flow in carbon nanotubes?
The purpose of this paper is threefold. First, we review the existing literature on flow rates of
water in carbon nanotubes. Data for the slip length which characterizes the flow rate are …
water in carbon nanotubes. Data for the slip length which characterizes the flow rate are …
Study on the tribological properties of diamond and SiC interactions using atomic scale numerical simulations
R Gou, X Luo, J Chen, X Wang, C Kang, Z Lei - Tribology International, 2023 - Elsevier
Diamond has high hardness and chemical inertness and is extensively used in friction
materials. However, its wear resistance is weak in high-temperature environments and …
materials. However, its wear resistance is weak in high-temperature environments and …
What is a simple liquid?
This paper is an attempt to identify the real essence of simplicity of liquids in John Locke's
understanding of the term. Simple liquids are traditionally defined as many-body systems of …
understanding of the term. Simple liquids are traditionally defined as many-body systems of …
[HTML][HTML] Flow enhancement in nanotubes of different materials and lengths
The high water flow rates observed in carbon nanotubes (CNTs) have previously been
attributed to the unfavorable energetic interaction between the liquid and the graphitic walls …
attributed to the unfavorable energetic interaction between the liquid and the graphitic walls …
RUMD: A general purpose molecular dynamics package optimized to utilize GPU hardware down to a few thousand particles
RUMD is a general purpose, high-performance molecular dynamics (MD) simulation
package running on graphical processing units (GPU's). RUMD addresses the challenge of …
package running on graphical processing units (GPU's). RUMD addresses the challenge of …
Electric fields can control the transport of water in carbon nanotubes
The properties of water confined inside nanotubes are of considerable scientific and
technological interest. We use molecular dynamics to investigate the structure and average …
technological interest. We use molecular dynamics to investigate the structure and average …
Understanding the role of solvation forces on the preferential attachment of nanoparticles in liquid
Optimization of colloidal nanoparticle synthesis techniques requires an understanding of
underlying particle growth mechanisms. Nonclassical growth mechanisms are particularly …
underlying particle growth mechanisms. Nonclassical growth mechanisms are particularly …
Modified and generalized single-element Maxwell viscoelastic model
JS Hansen - Physical Review E, 2024 - APS
In this Letter, the single-element Maxwell model is generalized with respect to the wave
vector and extended with a correction function that measures the reduced viscous response …
vector and extended with a correction function that measures the reduced viscous response …
Gate opening effect for carbon dioxide in ZIF-8 by molecular dynamics–Confirmed, but at high CO2 pressure
T Chokbunpiam, S Fritzsche, C Chmelik, J Caro… - Chemical Physics …, 2016 - Elsevier
Since the simulation of the CO 2 adsorption in ZIF-8 for the ZIF-8 HP (high-pressure phase)
and ZIF-8 AP (conventional phase) structures–as defined in [1]–gave similar results [2] …
and ZIF-8 AP (conventional phase) structures–as defined in [1]–gave similar results [2] …