Dear all,
I'm trying to construct an impermeable wall to prevent passage of water molecules outside the CNT because I want them to pass only through the tube. I used a layer composed of Xe atoms and deleted the atoms which fall inside the CNT. However, when I applied NVT-MD, I realized that Xe atoms outside the CNT also affect the inside and molecules still act like there is a wall and they don't pass through the tube as you can see in the figures. When I remove the wall, they do pass. What could be the reason for this? Is it about Xenon? What can I use instead?
I would be really grateful if you could help me.
Thanks,
Aysa
I'm trying to construct an impermeable wall to prevent passage of water molecules outside the CNT because I want them to pass only through the tube. I used a layer composed of Xe atoms and deleted the atoms which fall inside the CNT. However, when I applied NVT-MD, I realized that Xe atoms outside the CNT also affect the inside and molecules still act like there is a wall and they don't pass through the tube as you can see in the figures. When I remove the wall, they do pass. What could be the reason for this? Is it about Xenon? What can I use instead?
I would be really grateful if you could help me.
Thanks,
Aysa
