Brandenburg Jan Gerit, Zen Andrea, Fitzner Martin, Ramberger Benjamin, Kresse Georg, Tsatsoulis Theodoros, Grüneis Andreas, Michaelides Angelos, Alfè Dario
Department of Physics and Astronomy , University College London , Gower Street , London WC1E 6BT , United Kingdom.
Thomas Young Centre and London Centre for Nanotechnology , 17-19 Gordon Street , London WC1H 0AH , United Kingdom.
J Phys Chem Lett. 2019 Feb 7;10(3):358-368. doi: 10.1021/acs.jpclett.8b03679. Epub 2019 Jan 10.
Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However, progress is limited by lack of understanding at the molecular level. Remarkably, even for the most fundamental system (a single water molecule interacting with graphene), there is no consensus on the nature of the interaction. We tackle this by performing an extensive set of complementary state-of-the-art computer simulations on some of the world's largest supercomputers. From this effort a consensus on the water-graphene interaction strength has been obtained. Our results have significant impact for the physical understanding, as they indicate that the interaction is weaker than predicted previously. They also pave the way for more accurate and reliable studies of liquid water at carbon interfaces.
湿润的碳界面在自然界中无处不在，并表现出异常特性，新兴技术可能会利用这些特性。然而，由于在分子层面缺乏了解，进展有限。值得注意的是，即使对于最基本的体系（单个水分子与石墨烯相互作用），关于相互作用的本质也没有达成共识。我们通过在世界上一些最大的超级计算机上进行一系列广泛的互补性前沿计算机模拟来解决这个问题。通过这项工作，已经获得了关于水与石墨烯相互作用强度的共识。我们的结果对物理理解有重大影响，因为它们表明这种相互作用比之前预测的要弱。它们还为更准确可靠地研究碳界面处的液态水铺平了道路。
