\u8bbf\u8c08\u5bf9\u8c61\uff08A\uff09\uff1aAngelos Michaelides \uff0c\u4f26\u6566\u5927\u5b66\u5b66\u9662\u7406\u8bba\u5316\u5b66\u6559\u6388\uff0cThomas Young \u4e2d\u5fc3\u8054\u5408\u4e3b\u4efb<\/p>\n
![\"\u56fe\u72471\"](\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/04\/\u56fe\u72471-5.png\")
<\/p>\n
\u56fe\u4e3aAngelos Michaelides<\/p>\n
Q\uff1a\u4f60\u4e3a\u4f55\u5bf9\u6750\u6599\u5efa\u6a21\u611f\u5174\u8da3\uff1f<\/p>\n
How did you become interested in modelling?<\/p>\n
A\uff1a\u5728\u00a0Queen\u2019s University Belfast \u8bfb\u672c\u79d1\u7684\u65f6\u5019\u5c31\u88ab\u5efa\u6a21\u6240\u5438\u5f15\uff0c\u5728\u539f\u5b50\u5c3a\u5ea6\u4e0a\u5f97\u5230\u6e05\u695a\u7684\u4fe1\u606f\uff0c\u53ef\u4ee5\u4ee5\u4e00\u4e2a\u975e\u5e38\u660e\u786e\u7684\u65b9\u5f0f\u6765\u6d4b\u8bd5\u4e8b\u7269\uff0c\u6211\u559c\u6b22\u8fd9\u6837\u7684\u60f3\u6cd5\u3002\u7406\u8bba\u548c\u6a21\u62df\u5438\u5f15\u7740\u6211\u7528\u6700\u7b80\u5355\u7684\u65b9\u6cd5\u6765\u5f97\u5230\u4fe1\u606f\u3002<\/p>\n
I was attracted by modelling during my\u00a0undergraduate days at Queen\u2019s University\u00a0Belfast. I liked the idea of getting very clean\u00a0information at the atomic scale and being able\u00a0to test things in a\u00a0very well-defined manner.Theory and simulation appeared to me to be\u00a0the easiest way to access this information.<\/p>\n
Q\uff1a\u4f60\u73b0\u5728\u81f4\u529b\u4e8e\u7814\u7a76\u4ec0\u4e48\uff1f<\/p>\n
What are you currently working on?<\/p>\n
A\uff1a\u6211\u548c\u6211\u7684\u56e2\u961f\u76ee\u524d\u81f4\u529b\u4e8e\u7814\u7a76\u6750\u6599\u5efa\u6a21\u65b9\u9762\u7684\u4e00\u7cfb\u5217\u9879\u76ee\uff0c\u8fd9\u5305\u542b\u5f88\u591a\u95ee\u9898\u3002\u5982\u5bf9\u4e8eDNA\u91cc\u9762\u6c22\u952e\u7684\u7406\u89e3\uff0c\u8868\u9762\u5206\u5b50\u53c2\u8003\u8d44\u6599\u6570\u636e\u7684\u786e\u5b9a\uff0c\u9ad8\u538b\u6750\u6599\u3002\u76ee\u524d\uff0c\u6211\u4eec\u6709\u4e2a\u6b27\u6d32\u7814\u7a76\u59d4\u5458\u4f1a\u8d44\u52a9\u7684\u9879\u76ee\uff0c\u8fd9\u4e2a\u9879\u76ee\u7684\u4e3b\u8981\u76ee\u7684\u662f\u7814\u7a76\u51b0\u5728\u5206\u5b50\u5c3a\u5ea6\u7684\u5f62\u6210\u53ca\u5176\u6742\u8d28\u5728\u8fd9\u4e2a\u8fc7\u7a0b\u4e2d\u7684\u4f5c\u7528\u3002<\/p>\n
\u8d85\u51c0\u6c34\u5f88\u96be\u7ed3\u51b0\uff0c\u57280\u6444\u6c0f\u5ea6\u4ee5\u4e0b\u5f88\u5bb9\u6613\u5f62\u6210\u8fc7\u51b7\u72b6\u6001\u30020\u6444\u6c0f\u5ea6\u662f\u70ed\u529b\u5b66\u4e0a\u76f8\u8f6c\u53d8\u6e29\u5ea6\uff0c\u901a\u5e38\u60c5\u51b5\u4e0b\u6c34\u57280\u6444\u6c0f\u5ea6\u4e0b\u4f1a\u7ed3\u51b0\uff0c\u8fd9\u662f\u56e0\u4e3a\u6742\u8d28\u5728\u6c34\u7684\u7ed3\u51b0\u8fc7\u7a0b\u4e2d\u8d77\u5230\u4e86\u50ac\u5316\u5242\u7684\u4f5c\u7528\uff0c\u964d\u4f4e\u4e86\u5f62\u6838\u7684\u80fd\u5792\u3002\u76ee\u524d\uff0c\u6ca1\u6709\u7406\u8bba\u53ef\u4ee5\u9884\u6d4b\u6750\u6599\u5728\u6210\u6838\u8fc7\u7a0b\u4e2d\u662f\u597d\u8fd8\u662f\u574f\u3002\u6211\u4eec\u5229\u7528\u6a21\u62df\u7684\u529e\u6cd5\u6765\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\uff0c\u7b5b\u9009\u4e0d\u540c\u79cd\u7c7b\u7684\u6750\u6599\uff0c\u5728\u57fa\u5e95\u4e0a\u8fdb\u884c\u6a21\u578b\u7814\u7a76\u3002\u53d1\u5c55\u8fd9\u4e00\u9879\u57fa\u7840\u7814\u7a76\uff0c\u5728\u7406\u8bba\u4e0a\u53ef\u4ee5\u4f7f\u6211\u4eec\u63a7\u5236\u51b0\u7684\u5f62\u6210\uff0c\u66f4\u597d\u7684\u7406\u89e3\u4e91\u7684\u5f62\u6210\u3002<\/p>\n
My team and I are working on a range of projects in materials modelling, covering different questions, from the understanding of hydrogen bonding in DNA, to the determination of accurate reference data for molecules on surfaces, to high-pressure materials. At the moment, we also have a project funded by the European Research Council aimed at understanding ice formation at the molecular scale, and the role that impurities play in this process.<\/p>\n
Ultraclean water is surprisingly difficult to freeze and can easily be supercooled to well below 0 \u00b0C. The reason that water typically freezes at 0 \u00b0C, the thermodynamic phasetransition temperature, is the presence of impurities acting as catalysts, which reduce the free-energy barrier of nucleation. At the moment, there is no theory able to predict which materials are good or bad at nucleating ice.<\/p>\n
We are working on using simulation techniques to address this by,for example, screening different types of materials as well as doing model studieson generic substrates. Developing this fundamental insight could in principle also allow us to control ice formation, and better understand cloud formation.<\/p>\n
Q\uff1a\u4f60\u548c\u5b9e\u9a8c\u5c0f\u7ec4\u5408\u4f5c\u5417\uff1f<\/p>\n
Do you collaborate with experimental groups?<\/p>\n
A\uff1a\u5f53\u7136\uff0c\u6211\u4eec\u5f88\u5927\u4e00\u90e8\u5206\u7684\u8bba\u6587\u662f\u548c\u5b9e\u9a8c\u8005\u5408\u4f5c\u5b8c\u6210\u7684\u3002\u8fd9\u79cd\u5408\u4f5c\u5728\u7406\u89e3\u95ee\u9898\u4e0a\u4e92\u5229\u4e92\u60e0\uff0c\u4f8b\u5982\uff0c\u754c\u9762\u4e0a\u7684\u6c34\u7684\u95ee\u9898\u3002\u6c34\u5206\u5b50\u4e4b\u95f4\u76f8\u4e92\u4f5c\u7528\u548c\u73af\u5883\u4e4b\u95f4\u7684\u4f5c\u4e1a\u90fd\u5f88\u5f31\uff0c\u901a\u8fc7\u8c03\u8282\u6c22\u952e\u548c\u8303\u5fb7\u534e\u529b\u4e4b\u95f4\u7684\u5e73\u8861\uff0c\u53ef\u4ee5\u5f62\u6210\u975e\u5e38\u590d\u6742\u7684\u76f8\u56fe\uff0c\u76f8\u56fe\u4e0a\u5927\u7ea6\u670917\u79cd\u76f8\u3002\u8fd9\u79cd\u4e30\u5bcc\u7684\u884c\u4e3a\u610f\u5473\u7740\u5373\u4f7f\u662f\u5355\u539f\u5b50\u7ec4\u6210\u7684\u4e00\u4e2a\u5e73\u9762\u6211\u4eec\u5f88\u96be\u63d0\u524d\u77e5\u9053\u6c34\u4f1a\u5f62\u6210\u4ec0\u4e48\u6837\u7684\u7ed3\u6784\u3002\u56e0\u6b64\uff0c\u5b9e\u9a8c\u8005\u7684\u5bf9\u6211\u4eec\u7684\u6307\u5bfc\u975e\u5e38\u6709\u5229\uff0c\u4ed6\u4eec\u4e5f\u7ecf\u5e38\u63ed\u793a\u4e00\u4e9b\u6709\u8da3\u6216\u8005\u4ee4\u4eba\u60ca\u8bb6\u7684\u7ed3\u6784\u3002\u6211\u4eec\u7684\u89c2\u70b9\u548c\u7406\u8bba\u5bf9\u5b9e\u9a8c\u8005\u6765\u8bf4\u4e5f\u5f88\u6709\u7528\uff0c\u4f8b\u5982\uff0c\u901a\u5e38\u6700\u597d\u7684\u626b\u63cf\u63a2\u9488\u6d4b\u8bd5\u624b\u6bb5\u90fd\u65e0\u6cd5\u63a2\u6d4b\u8868\u9762\u5438\u9644\u5c42\u5b8c\u5168\u6eb6\u89e3\u7684\u7ed3\u6784\u3002<\/p>\n
Yes, a large fraction of our papers are joint works with experimentalists. These collaborations are of great mutual benefit in understanding, for example, water at interfaces. Water molecules interact weakly with each other and their environment through a balance of hydrogen bonding andvan der Waals dispersion forces resulting in an extraordinary complex phase diagram, for example, with about 17 different ice phases. This rich behaviour means thateven on an atomically flat surface it is difficult to know in advance what kind of structures water will form.<\/p>\n
Guidance from experimentalists is therefore of huge benefit to us, and it also often reveals interesting or surprising structures. We\u2019re also of use to the experimentalists, for example, even the very best scanning probe measurements struggle in general to fully resolve structures of adsorbed layers on surfaces\u3002<\/p>\n
Q\uff1a\u4ec0\u4e48\u662fThomas Young \u4e2d\u5fc3\uff0c\u4f60\u5728\u91cc\u9762\u8d77\u7740\u4ec0\u4e48\u6837\u7684\u4f5c\u7528\uff1f<\/p>\n
What is the TYC, and what is your role\u00a0in it?<\/p>\n
A\uff1aThomas Young \u4e2d\u5fc3\u662f\u4e00\u4e2a\u4ee5\u4f26\u6566\u4e3a\u57fa\u7840\u7684\u7814\u7a76\u4e2d\u5fc3\uff0c\u4e3b\u8981\u7814\u7a76\u6750\u6599\u7684\u7406\u8bba\u548c\u6a21\u62df\u3002\u8fd9\u4e2a\u4e2d\u5fc3\u662f\u5c06\u6211\u5de5\u4f5c\u7684\u4f26\u6566\u5927\u5b66\u5b66\u9662\u3001\u4f26\u6566\u5927\u5b66\u739b\u4e3d\u7687\u540e\u5b66\u9662\u3001\u4f26\u6566\u56fd\u738b\u5b66\u9662\u3001\u5e1d\u56fd\u7406\u5de5\u5b66\u9662\u8054\u5408\u8d77\u6765\u7684\u4e00\u4e2a\u7ec4\u7ec7\uff0c\u5b9e\u9645\u4e0a\u5b83\u662f\u4e00\u4e2a\u6c11\u95f4\u7ec4\u7ec7\uff0c\u4eca\u5e74\u662f\u5b83\u7ec4\u5efa\u5341\u5468\u5e74\uff0c\u5b83\u81f4\u529b\u4e8e\u8ba9\u4f26\u6566\u6210\u4e3a\u4e16\u754c\u4e0a\u6750\u6599\u7406\u8bba\u8ba1\u7b97\u548c\u6a21\u62df\u6700\u597d\u7684\u5730\u65b9\u3002\u5229\u7528\u5728\u4f26\u6566\u7684\u4e00\u5927\u6279\u6770\u51fa\u7684\u7814\u7a76\u8005\uff0c\u5e0c\u671b\u901a\u8fc7\u5408\u4f5c\u800c\u4e0d\u662f\u7ade\u4e89\u6765\u8fbe\u5230\u8fd9\u4e2a\u76ee\u6807\u3002<\/p>\n
The TYC is a London-based centre for the\u00a0theory and simulation of materials. It brings\u00a0together researchers from UCL, where I\u00a0am based, King\u2019s College London, Imperial\u00a0College and Queen Mary University of\u00a0London. It is essentially a grass-roots\u00a0organization, now in its tenth year, that aims\u00a0to make London one of the best places in\u00a0the world to do theory and\u00a0simulation of\u00a0materials. We hope that by collaborating,\u00a0rather than competing, we can achieve this,\u00a0and in so doing, exploit the critical mass of\u00a0outstanding researchers in London.<\/p>\n
\u8fd9\u4e2a\u7814\u7a76\u4e2d\u5fc3\u6709\u7740\u516c\u5e73\u7684\u7ba1\u7406\u56e2\u961f\uff0c\u56e2\u961f\u662f\u7531\u5206\u522b\u6765\u81ea\u5404\u4e2a\u5927\u5b66\u7684\u8054\u5408\u4e3b\u4efb\u7ec4\u6210\u7684\u3002Alessandro De Vita\u00a0\u662f\u4f26\u6566\u56fd\u738b\u5b66\u9662\u7684\u8054\u5408\u4e3b\u4efb\uff0cArash Mostofi\u00a0\u662f\u5e1d\u56fd\u7406\u5de5\u5b66\u9662\u65b9\u9762\u7684\u8d1f\u8d23\u4eba\uff0cMartin Dove\u00a0\u662f\u4f26\u6566\u5927\u5b66\u739b\u4e3d\u7687\u540e\u5b66\u9662\u65b9\u9762\u7684\u8d1f\u8d23\u4eba\uff0cAlex Shluger\u548c\u6211\u662f\u4f26\u6566\u5927\u5b66\u5b66\u9662\u8054\u5408\u4e3b\u4efb\u3002Thomas Young \u4e2d\u5fc3\u6240\u6709\u7684\u7ba1\u7406\u7ed3\u6784\u6709\u6765\u81ea\u6bcf\u4e00\u4e2a\u6210\u5458\u5927\u5b66\u7684\u4eba\uff0c\u8fd9\u70b9\u5f88\u8d5e\uff01\u6211\u4eec\u51b3\u5b9a\u7684\u7b56\u7565\u548c\u76ee\u6807\u5bf9\u4e8e\u6bcf\u4e00\u4e2a\u6210\u5458\u5927\u5b66\u90fd\u662f\u516c\u5e73\u7684\uff0c\u675c\u7edd\u4e0d\u540c\u5927\u5b66\u4e4b\u95f4\u4e0d\u5065\u5eb7\u7684\u7ade\u4e89\u3002\u5f88\u5e78\u8fd0\u7684\u662f\uff0c\u6211\u4eec\u5f97\u5230\u4e86\u5f88\u591a\u6781\u597d\u7684\u884c\u653f\u652f\u63f4\u3002<\/p>\n
The TYC has a fairly flat management\u00a0team formed of co-directors from the\u00a0member universities. Alessandro De Vita\u00a0is co-director at King\u2019s College London,\u00a0Arash Mostofi leads the work at Imperial\u00a0College, and Martin Dove at Queen Mary.\u00a0Alex Shluger and myself are co-directors\u00a0at UCL. One of the nice things about the\u00a0TYC is that all colleges are represented in\u00a0this management structure. We all decide\u00a0the strategies and goals for the centre on\u00a0an equal basis and there is no (unhealthy)\u00a0rivalry between the different colleges. We\u00a0are also fortunate to have some excellent\u00a0administrative support<\/p>\n
Q\uff1aThomas Young \u4e2d\u5fc3\u5b9e\u9645\u4e0a\u662f\u600e\u4e48\u8fd0\u884c\u7684\uff1f<\/p>\n
And how does the TYC work in practice?<\/p>\n
A\uff1a\u5728\u65e5\u590d\u4e00\u65e5\u7684\u5de5\u4f5c\u57fa\u7840\u4e0a\uff0cThomas Young \u4e2d\u5fc3\u81f4\u529b\u4e8e\u8fdb\u884c\u4e16\u754c\u4e0a\u4e00\u6d41\u7684\u79d1\u7814\u6d3b\u52a8\uff0c\u4ee5\u6b64\u6765\u4f7f\u6211\u4eec\u7684\u6bcf\u4e00\u4e2a\u6210\u5458\u5927\u5b66\uff0c\u7279\u522b\u662f\u6211\u4eec\u7684\u5b66\u751f\u53d7\u76ca\u3002\u6211\u4eec\u6ce8\u5165\u4e86\u5f88\u591a\u7684\u7cbe\u529b\u4e0e\u8d22\u529b\u8fdb\u53bb\uff0c\u7ed9\u5b66\u751f\u63d0\u4f9b\u6750\u6599\u7406\u8bba\u4e0e\u6a21\u62df\u65b9\u9762\u4f18\u8d28\u7684\u6559\u80b2\u548c\u5c3d\u53ef\u80fd\u597d\u7684\u5b66\u672f\u73af\u5883\u3002\u4ed6\u4eec\u5728\u6240\u6709\u7684\u5927\u5b66\u91cc\u4eab\u53d7\u6d53\u90c1\u7684\u5b66\u672f\u6c14\u606f\uff0c\u6211\u4eec\u5f00\u8bbe\u4e86Thomas Young\u00a0\u7855\u58eb\u8bfe\u5802\uff0c\u5728\u8fd9\u4e2a\u8bfe\u5802\u91cc\u9762\u8bb2\u8bfe\u7684\u8001\u5e08\u90fd\u662f\u4e16\u754c\u4e0a\u8457\u540d\u7684\u7814\u7a76\u8005\uff0c\u8fd9\u4e9b\u8001\u5e08\u4f1a\u5728\u8fd9\u4e2a\u8bfe\u5802\u91cc\u9762\u8bb2\u6388\u4ed6\u4eec\u6240\u64c5\u957f\u7684\u9886\u57df\u77e5\u8bc6\u3002\u5728\u8fd9\u7247\u5b66\u672f\u7684\u6c83\u571f\u4e4b\u4e0a\uff0c\u5f88\u5bb9\u6613\u89c1\u5230\u5e74\u8f7b\u7684\u5b66\u8005\uff0c\u8fd9\u7247\u6c83\u571f\u4e5f\u53d1\u5c55\u4e86\u5f88\u591a\u65b0\u7684\u7814\u7a76\u65b9\u6cd5\u548c\u7814\u7a76\u8ba1\u5212\u3002\u786e\u5b9e\uff0c\u5728\u4f26\u6566\uff0cThomas Young \u4e2d\u5fc3\u5728\u57f9\u517b\u4e0d\u540c\u9886\u57df\u7684\u76f8\u4e92\u5408\u4f5c\u65b9\u9762\u5f88\u6709\u7528\u5904\u3002<\/p>\n
On a day-to-day basis, the TYC aims to run\u00a0top-class events and activities for the benefit\u00a0of all our members and in particular our\u00a0students. We put a lot of value into giving our\u00a0students an outstanding education in theory\u00a0and simulation of materials and in providing\u00a0the best possible intellectual environment for\u00a0them. They get exposed to academics across\u00a0all the colleges, and amongst other things we\u00a0run the so-called TYC Master Classes, where\u00a0world-leading academics fly in to London\u00a0to teach specialist classes on their particular\u00a0area of expertise. In this fertile environment\u00a0young academics can meet people easily and\u00a0develop new research ideas and projects.\u00a0Indeed the TYC has been very useful in\u00a0fostering collaborations between different\u00a0groups across London.<\/p>\n
Thomas Young \u4e2d\u5fc3\u53e6\u5916\u7684\u4e00\u4e2a\u6838\u5fc3\u4f5c\u7528\u5c31\u662f\u63d0\u4f9b\u4e86\u8fde\u8d2f\u6027\u7684\u65b9\u5f0f\uff0c\u4e0e\u5de5\u4e1a\u751f\u4ea7\u7d27\u5bc6\u7ed3\u5408\u8d77\u6765\u3002\u8bb8\u591a\u6709\u8da3\u7684\u95ee\u9898\u9700\u8981\u4ece\u5efa\u6a21\u6765\u5165\u624b\u89e3\u51b3\uff0c\u4f46\u662f\u4e00\u4e9b\u5de5\u4e1a\u5bb6\u4e0d\u77e5\u9053\u54ea\u4e2a\u5b66\u8005\u80fd\u591f\u89e3\u51b3\u8fd9\u6837\u7684\u95ee\u9898\u3002Thomas Young \u4e2d\u5fc3\u6709\u5927\u7ea6100\u4e2a\u7814\u7a76\u56e2\u961f\u7ec4\u6210\uff0c\u5728\u6750\u6599\u7684\u73b0\u5728\u7406\u8bba\u548c\u6a21\u62df\u65b9\u9762\u975e\u5e38\u64c5\u957f\uff0c\u6240\u4ee5\uff0c\u5728\u5b9e\u8d28\u4e0a\u6211\u4eec\u53ef\u4ee5\u5b9e\u73b0\u4e00\u7ad9\u5f0f\u7684\u670d\u52a1\uff0c\u4fc3\u8fdb\u521b\u9020\u5de5\u4e1a\u5bb6\u4e0e\u6211\u4eec\u5b66\u8005\u4e4b\u95f4\u7684\u5408\u4f5c\u4f19\u4f34\u5173\u7cfb\u3002\u4e0e\u6b64\u76f8\u7c7b\u4f3c\u7684\uff0c\u6211\u4eec\u53ef\u4ee5\u540c\u5927\u7684\u8de8\u56fd\u516c\u53f8\u548c\u7ec4\u7ec7\u8fdb\u884c\u9ad8\u5ea6\u6218\u7565\u6027\u7684\u76f8\u4e92\u4ea4\u6d41\u4e0e\u5408\u4f5c\uff0c\u6211\u4eecThomas Young \u4e2d\u5fc3\u5728\u8fd9\u65b9\u9762\u505a\u7684\u5f88\u6210\u529f\uff0c\u4f8b\u5982\u540cBP\u516c\u53f8\uff0cRolls-Royce\u516c\u53f8\u548c\u7f8e\u56fd\u7684\u5f88\u591a\u56fd\u5bb6\u5b9e\u9a8c\u5ba4\u90fd\u6709\u5f88\u597d\u7684\u5408\u4f5c\u4f19\u4f34\u5173\u7cfb\u3002<\/p>\n
Another core aspect of the TYC is that we provide a coherent way to engage with industries. There are many interesting problems that require input from modelling, but industrialists do not always know who the right academic to approach is. The TYC is formed of about 100 research groups with expertise in almost all areas of modern theory and simulation of materials. So, in essence we can act as a \u2018one-stop shop\u2019and facilitate the creation of partnerships between industry and our academics. Similarly, because we are a large entity, we can engage strategically at a high level with large international companies and organizations. The TYC has successfully\u00a0done this, for example with BP, Rolls-Royce and several national labs in the US.<\/p>\n
Q\uff1a\u4f60\u8ba4\u4e3aThomas Young \u4e2d\u5fc3\u4f1a\u6210\u529f\u5417\uff1f<\/p>\n
Do you consider the TYC to be\u00a0successful?<\/p>\n
A\uff1a\u5f53\u7136\u4f1a\uff01\u6211\u4eec\u5df2\u7ecf\u505a\u6210\u4e86\u8bb8\u591a\u4e00\u5f00\u59cb\u6ca1\u6709\u9884\u6599\u5230\u7684\u4e8b\u60c5\uff0c\u8fd9\u5341\u5e74\u7684\u53d1\u5c55\u662f\u8868\u660e\u6211\u4eec\u505a\u7684\u4e8b\u60c5\u662f\u6b63\u786e\u7684\uff0c\u6211\u4eec\u662f\u6709\u7528\u7684\u4e5f\u662f\u6709\u9700\u8981\u7684\u3002\u4f46\u662f\uff0c\u5f53\u7136\u6211\u4eec\u53ef\u4ee5\u505a\u5f97\u66f4\u597d\u3002\u7279\u522b\u5730\uff0c\u6211\u975e\u5e38\u60f3\u770b\u5230Thomas Young \u4e2d\u5fc3\u80fd\u591f\u5de5\u4e1a\u7684\u9879\u76ee\u4e2d\u8fdb\u884c\u7684\u66f4\u52a0\u6df1\u5165\uff0c\u5728\u82f1\u56fd\u80fd\u591f\u4f5c\u4e3a\u4e00\u4e2a\u6770\u51fa\u7684\u533a\u57df\u4e2d\u5fc3\u88ab\u5916\u754c\u6240\u8ba4\u53ef\u3002\u6211\u4eec\u8fd9\u4e2a\u56e2\u4f53\u91cc\u9762\u7684\u7814\u7a76\u8005\u662f\u975e\u5e38\u6709\u70ed\u60c5\u3001\u6709\u5e72\u52b2\u7684\uff0c\u4e3a\u4e86\u4e2d\u5fc3\u7684\u6210\u529f\uff0c\u6211\u4eec\u5e0c\u671b\u5927\u5b66\u80fd\u591f\u63d0\u4f9b\u66f4\u8bf1\u4eba\u7684\u73af\u5883\u6765\u5438\u5f15\u6700\u6770\u51fa\u7684\u9752\u5e74\u7814\u7a76\u5b66\u8005\u6765\u5230\u4f26\u6566\u3002<\/p>\n
\u4e2d\u5fc3\u7684\u7814\u7a76\u8005\u7ecf\u8d39\u5f88\u5927\u7a0b\u5ea6\u8fd8\u662f\u6765\u81ea\u56fd\u5bb6\u7814\u7a76\u59d4\u5458\u4f1a\uff0c\u6b27\u6d32\u8ba1\u5212\u548c\u5176\u4ed6\u7684\u57fa\u91d1\u7ec4\u7ec7\u3002\u8fd9\u4e9b\u7ec4\u7ec7\u90fd\u8ba4\u4e3a\u6750\u6599\u5efa\u6a21\u662f\u73b0\u4ee3\u79d1\u5b66\u7814\u7a76\u5fc5\u4e0d\u53ef\u5c11\u7684\u4e00\u4e2a\u90e8\u5206\uff0c\u4f26\u6566\u662f\u4e16\u754c\u4e0a\u7814\u7a76\u6750\u6599\u5efa\u6a21\u6700\u597d\u7684\u5730\u65b9\u4e4b\u4e00\u3002\u6211\u4eec\u8fd8\u5f88\u5927\u7a0b\u5ea6\u4e0a\u4f9d\u8d56\u9ad8\u6027\u80fd\u7684\u8ba1\u7b97\uff0c\u800c\u5927\u5b66\u548c\u7814\u7a76\u59d4\u5458\u4f1a\u9700\u8981\u5728\u672c\u5730\u533a\u7684\u6c34\u5e73\u4e0a\u7ee7\u7eed\u6295\u8d44\u3002\u5982\u679c\u5728\u82f1\u56fd\uff0c\u7279\u522b\u662f\u4f26\u6566\uff0c\u4ecd\u7136\u60f3\u5728\u7406\u8bba\u548c\u6a21\u578b\u65b9\u9762\u4fdd\u6301\u7740\u7ade\u4e89\u529b\uff0c\u90a3\u4e48\u5bf9\u4e8e\u9ad8\u6027\u80fd\u8ba1\u7b97\u7684\u6295\u8d44\u662f\u5f88\u91cd\u8981\u7684\u3002\u5982\u679c\u6ca1\u6709\u5408\u9002\u7684\u6295\u8d44\u7684\u8bdd\uff0c\u65e0\u7591\u56fd\u5bb6\u6d41\u5931\u6700\u597d\u7684\u5efa\u6a21\u7814\u7a76\u8005\uff0c\u800c\u8fd9\u4f1a\u4f7f\u56fd\u5bb6\u8fdb\u884c\u66f4\u5927\u7684\u6295\u8d44\u3002<\/p>\n
Yes, and we have managed to do much more than anticipated at the outset. Simply having lasted for ten years is a sign that we are doingsomething right, that we are useful and that we are needed. But, of course, we can always do better. In particular I would like to see the TYC involved in more industrial projects and to get more recognition as a regional centre of excellence in the UK. Our community of researchers is enthusiastic, active and engaged, and for the success of the TYC we need to ensure that our universities provide an environment that attracts the best and the brightest young researchers to London.<\/p>\n
Our members also rely heavily on support from the national research councils, European programmes and other funding agencies; such organizations are increasingly recognising that materials modelling is an indispensable part of modern scientific research and that London is one of the very best places internationally for this sort of research. We also rely very heavily on high-performance computing (HPC), and this requires continued investment from our universities at a local and regional level, and from the research councils. Investment in HPC is critical if the UK in general, and London in particular, are to remain competitive in theory and simulation; without appropriate investment there is no doubt that the country will lose more of our best modelling researchers to countries making greater investments.<\/p>\n
Q\uff1a\u56de\u5230\u6750\u6599\u5efa\u6a21\uff0c\u5b83\u5f53\u524d\u7684\u5c40\u9650\u6027\u548c\u6311\u6218\u662f\u4ec0\u4e48\uff1f<\/p>\n
Going back to materials modelling, what are its limitations and current challenges?<\/p>\n
A\uff1a\u91c7\u7528\u66f4\u52a0\u7cbe\u786e\u548c\u66f4\u52a0\u8ba1\u7b97\u6709\u6548\u7684\u65b9\u6cd5\uff0c\u6211\u4eec\u901a\u5e38\u7684\u76ee\u7684\u5728\u4e8e\u6a21\u62df\u66f4\u5927\u66f4\u52a0\u771f\u5b9e\u7684\u4f53\u7cfb\uff0c\u63a2\u7d22\u957f\u65f6\u95f4\u8de8\u5ea6\u7684\u8fc7\u7a0b\u4e8b\u4ef6\u300220\u5e74\u524d\uff0c\u4f60\u4e5f\u8bb8\u5df2\u7ecf\u5f97\u5230\u4e86\u4e00\u4e2a\u7c7b\u4f3c\u7684\u7b54\u6848\uff0c\u4f46\u662f\u7531\u4e8e\u7406\u8bba\u548c\u6a21\u578b\u8f6f\u4ef6\u7684\u53d1\u5c55\uff0c\u6211\u4eec\u7684\u80fd\u529b\u5f97\u5230\u663e\u8457\u7684\u63d0\u9ad8\u3002\u663e\u7136\uff0c\u8ba1\u7b97\u80fd\u529b\u7684\u63d0\u9ad8\u5bf9\u6211\u4eec\u6536\u76ca\u532a\u6d45\u3002\u8bd5\u60f3\u4e00\u4e0b\u6211\u4eec\u8fd0\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u6765\u8fdb\u884c\u7535\u5b50\u7ed3\u6784\u7684\u8ba1\u7b97\uff0c\u6211\u4eec\u603b\u662f\u5728\u8fdb\u6b65\uff0c\u73b0\u5728\u6211\u4eec\u4f7f\u7528\u6240\u8c13\u7684\u7ebf\u6027\u7f29\u653e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u4f7f\u5f97\u8ba1\u7b97\u6210\u767e\u4e0a\u5343\u751a\u81f3\u662f\u4e0a\u767e\u4e07\u7684\u539f\u5b50\u7684\u7535\u5b50\u7ed3\u6784\u6210\u4e3a\u4e86\u53ef\u80fd\u3002<\/p>\n
\u901a\u5e38\u60c5\u51b5\u4e0b\uff0c\u7ebf\u6027\u7f29\u653e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u5e94\u7528\u8fd8\u662f\u5f88\u5c11\u7684\uff0c\u800c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u53ea\u80fd\u8ba1\u7b97\u6210\u767e\u3001\u6210\u5343\u7684\u539f\u5b50\u7535\u5b50\u7ed3\u6784\u3002\u4f8b\u5982\uff0c\u6211\u4eec\u53ef\u4ee5\u6a21\u62df\uff0c\u5728\u4e00\u4e2a\u5e73\u9762\u5f88\u5c0f\u7684\u4e00\u90e8\u5206\u4e0a\u5927\u7ea6\u6709100\u4e2a\u6c34\u5206\u5b50\uff0c\u6216\u8005\u5728\u4e00\u4e2a\u6709\u7740\u5f88\u660e\u786e\u7684\u7f3a\u9677\u7684\u8868\u9762\u3002\u8fd9\u662f\u5728\u771f\u5b9e\u7269\u7406\u7cfb\u7edf\u91cc\u9762\u5f88\u660e\u663e\u7684\u4e00\u4e2a\u7b80\u5316\uff0c\u4f46\u662f\u5b83\u6293\u4f4f\u4e86\u8db3\u591f\u7684\u7269\u7406\u7279\u5f81\uff0c\u7ed9\u4eba\u4eec\u63d0\u4f9b\u4e86\u5f88\u6709\u7528\u7684\u4fe1\u606f\u3002\u5728\u8fd9\u6837\u7684\u4f53\u7cfb\u91cc\u9762\uff0c\u53ef\u4ee5\u8fdb\u884c\u4e00\u4e2a\u77ed\u7684\u4ece\u5934\u7b97\u6765\u8fdb\u884c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u6216\u8bb8\u53ef\u4ee5\u8fbe\u5230100 ps\u3002\u5076\u7136\u60c5\u51b5\u4e0b\uff0c\u8fd9\u8db3\u591f\u7528\u6765\u83b7\u5f97\u5173\u4e8e\u8fd9\u4e2a\u4f53\u7cfb\u7279\u5f81\u7684\u6709\u7528\u4fe1\u606f\uff0c\u4f46\u662f\uff0c\u5982\u679c\u4e00\u4e2a\u4eba\u5bf9\u4e8e\u6a21\u62df\u5316\u5b66\u8fc7\u7a0b\u548c\u6676\u4f53\u5728\u6c34\u91cc\u7684\u6eb6\u89e3\u5f88\u611f\u5174\u8da3\u7684\u8bdd\uff0c\u4f8b\u5982\u6676\u4f53\u5728\u6c34\u91cc\u7684\u6eb6\u89e3\uff0c\u5219\u63d0\u9ad8\u91c7\u6837\u7684\u6280\u672f\u662f\u6709\u5fc5\u8981\u7684\u3002\u5f53\u7136\uff0c\u6bd4\u7cfb\u7edf\u5c3a\u5bf8\u5927\u51e0\u4e2a\u6570\u91cf\u7ea7\u7684\u7ecf\u5178\u5206\u5b50\u7684\u52a8\u529b\u5b66\u8fc7\u7a0b\u662f\u53ef\u4ee5\u770b\u5230\u4e14\u8fd9\u4e2a\u8fc7\u7a0b\u6700\u957f\u53ef\u8fbe\u5230\u6beb\u79d2\u7ea7\u522b\u3002<\/p>\n
\u5c06\u7ecf\u5178\u548c\u91cf\u5b50\u65b9\u6cd5\u7ed3\u5408\u8d77\u6765\u7684\uff0c\u5c31\u662f\u6240\u8c13\u7684QM\/MM \u6280\u672f\u3002\u5728\u672a\u6765\uff0c\u4e00\u4e2a\u6709\u8da3\u7684\u65b9\u9762\u662f\u5b83\u7684\u5e94\u7528\u548c\u7ecf\u5178\u5206\u5b50\u6f5c\u529b\u7684\u53d1\u5c55\uff0c\u8fd9\u79cd\u6f5c\u80fd\u53ef\u4ee5\u901a\u8fc7\u673a\u5668\u5b66\u4e60\u4ece\u5934\u7b97\u6570\u636e\u6765\u8bad\u7ec3\u3002\u5728\u727a\u7272\u7ecf\u5178\u5206\u5b50\u6f5c\u80fd\u7684\u4ee3\u4ef7\u4e0b\uff0c\u8fd9\u4e9b\u673a\u5668\u5b66\u4e60\u6f5c\u529b\u63d0\u4f9b\u91cf\u5b50\u51c6\u786e\u6027\u3002<\/p>\n
We generally aim to model larger and more realistic systems and to explore processes that happen on longer timescales, with more accurate and more computationally efficient approaches. Twenty years ago, you would have gotten a similar answer but our capability has increased dramatically, primarily due to the development of improved theories and simulation software. Obviously, improvements in computational capacity have also benefited us greatly. Advances are always being made, but let\u2019s assume that we are talking about an electronic structure calculation with density functional theory (DFT). It is now possible to use so-called linear scaling DFT methods to do calculations of hundreds of thousands or even millions of atoms.<\/p>\n
In general though, linear scaling DFT is still quite rare and DFT calculations on a routine basis typically involve a few hundreds or thousands of atoms. For instance, we can model a few hundred water molecules on a small segment of a flat surface or a surface with some very well-defined defects. This is obviously a major simplification of the real physical system, but the hope is that it captures enough of the physics to provide useful insight. With such a system one can run short ab initio moleculardynamics simulations for perhaps up to 100 ps. Occasionally, this can be sufficient to obtain useful information about the system of interest, but if one is interested in modelling chemical processes, for instance how a crystal might dissolve into water, thenenhanced sampling techniques are needed. With classical molecular dynamics it is, of course, possible to look at system sizes several orders of magnitude larger and to run dynamics up to milliseconds.<\/p>\n
There are also hybrid techniques that combine classical and quantum approaches, socalled QM\/MM techniques. An interesting area for the future is the application and development of classical potentials that have been trained through, for example, machine learning on ab initio data. These machine learning potentials offer the promise of quantum accuracy at the cost of a classical potential.<\/p>\n
Q\uff1a\u8fd9\u4e9b\u5c40\u9650\u6027\u5982\u4f55\u5f71\u54cd\u4f60\u4eec\u81ea\u5df1\u7684\u7814\u7a76\uff1f<\/p>\n
How do these limitations affect your own research?<\/p>\n
A\uff1a\u4e3a\u4e86\u7814\u7a76\u6750\u6599\u7684\u7535\u5b50\u6027\u80fd\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u662f\u76ee\u524d\u7814\u7a76\u7684\u91cd\u70b9\u3002\u539f\u5219\u4e0a\u5b83\u5305\u542b\u8fd1\u4f3c\uff0c\u8fd9\u5c31\u610f\u5473\u7740\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u65e0\u6cd5\u89e3\u91ca\u8303\u5fb7\u534e\u8272\u6563\u529b\u3002\u4e8b\u5b9e\u8bc1\u660e\u8fd9\u4e9b\u529b\u5bf9\u4e8e\u6c34\u5206\u5b50\u4e4b\u95f4\u3001\u6c34\u5206\u5b50\u4e0e\u754c\u9762\u7684\u952e\u5408\u975e\u5e38\u91cd\u8981\uff0c\u8bb8\u591a\u7814\u7a76\u5c0f\u7ec4\u5bf9\u6b64\u505a\u51fa\u4e86\u4ee4\u4eba\u6fc0\u52a8\u7684\u53d1\u5c55\uff0c\u8fd9\u4e9b\u53d1\u5c55\u5728\u67d0\u79cd\u7a0b\u5ea6\u4e0a\u514b\u670d\u4e86\u8303\u5fb7\u534e\u529b\u65e0\u6cd5\u5e94\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u95ee\u9898\u3002\u7136\u800c\uff0c\u5728\u5bf9\u5f85\u4e0d\u540c\u76f8\u7684\u6c34\u4f7f\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u5206\u6790\u65f6\uff0c\u7cbe\u786e\u6027\u4f9d\u7136\u4e0d\u591f\u597d\u3002<\/p>\n
\u5728\u7ecf\u5178\u5206\u5b50\u6a21\u62df\u52a8\u529b\u5b66\u57fa\u7840\u4e0a\uff0c\u6211\u4eec\u5904\u4e8e\u4ec5\u4ec5\u80fd\u9884\u6d4b\u591a\u76f8\u7684\u51b0\u5f62\u6210\u901f\u7387\u7684\u9636\u6bb5\u3002\u7136\u800c\uff0c\u5728\u8fd9\u4e2a\u6a21\u62df\u8fc7\u7a0b\u4e2d\u7cbe\u7ec6\u7684\u7535\u5b50\u7ed3\u6784\u548c\u6781\u5316\u6548\u5e94\u90fd\u6ca1\u6709\u8003\u8651\u8fdb\u6765\u3002\u6211\u4eec\u5728\u4ece\u5934\u7b97\u7684\u7cbe\u5ea6\u6c34\u5e73\u8ba1\u7b97\u6210\u6838\u901f\u7387\uff08\u5229\u7528\u7cbe\u786e\u7684\u4ece\u5934\u7b97\u7406\u8bba\uff09\uff0c\u5bf9\u5f85\u4efb\u4f55\u4e00\u4e2a\u7edd\u5bf9\u6210\u6838\u901f\u7387\u7684\u8ba1\u7b97\u90fd\u8981\u4e07\u5206\u5c0f\u5fc3\u3002\u76ee\u524d\uff0c\u5982\u679c\u6211\u4eec\u60f3\u89e3\u91ca\u4e00\u4e2a\u7279\u5b9a\u7684\u77ff\u7269\u5728\u6210\u6838\u540e\u6027\u80fd\u597d\u8fd8\u662f\u574f\uff0c\u5c31\u9700\u8981\u4e00\u4e2a\u5b8c\u6574\u7684\u535a\u58eb\u5b66\u4f4d\u3002\u8d8a\u51c6\u786e\u7684\u7535\u5b50\u7ed3\u6784\u6a21\u62df\uff0c\u7cbe\u7ec6\u7684\u673a\u5668\u5b66\u4e60\u6f5c\u529b\uff0c\u518d\u52a0\u4e0a\u66f4\u52a0\u6709\u6548\u7684\u91c7\u6837\u6280\u672f\uff0c\u4e00\u4e2a\u535a\u58eb\u751f\u4e5f\u8bb8\u5728\u51e0\u5e74\u7684\u65f6\u95f4\u5185\u5c31\u80fd\u7b5b\u9009\u51fa\u6210\u767e\u4e0a\u5343\u79cd\u6750\u6599\uff0c\u8fd9\u5c06\u6781\u5927\u7684\u589e\u52a0\u6211\u4eec\u63a2\u7d22\u6709\u7528\u800c\u4e14\u6709\u9884\u6d4b\u6027\u7684\u7406\u8bba\u7684\u673a\u4f1a\u3002<\/p>\n
The workhorse technique that we have in order to look at the electronic properties of materials is DFT. Although exact in principle, in practice it contains approximations which mean that traditionally DFT does not account for van der Waals dispersion forces. It turns out that these forces are particularly important to the binding between water molecules and between water molecules and surfaces. Various groups have made exciting developments that have allowed for the problem of van der Waals dispersion forces within DFT to be overcome to some extent. However, the accuracy of DFT for treating water in all its various phases and at surfaces is still not as good as we would like.<\/p>\n
We are now just about at the stage where we can make predictions about heterogeneous ice formation rates on the basis of simulations with classical molecular dynamics. However, subtle electronic structure and polarization effects are not taken into account in such simulations. Untilwe can compute rates at an ab initio level (and with an accurate ab initio theory at that), we must treat any predictions of absolute nucleation rates with the utmost caution.<\/p>\n
At the moment, if we want to explain why a specific mineral is good or bad at nucleating ice, it basically takes an entire PhD. With more accurate models of the electronic structure coupled with sophisticated machine learning potentials and more efficientenhanced sampling techniques, maybe the PhD student that comes along in a few years will be able to screen thousands of materials \u2014 this would certainly greatly increase our chances of developing a theory that is really predictive and useful.<\/p>\n
Q\uff1a\u6b63\u5982\u4f60\u524d\u9762\u6240\u8bf4\u7684\uff0cThomas Young \u4e2d\u5fc3\u4e0e\u5de5\u4e1a\u6709\u7740\u7d27\u5bc6\u7684\u8054\u7cfb\uff0c\u4f60\u611f\u89c9\u5230\u6750\u6599\u5efa\u6a21\u5bf9\u5de5\u4e1a\u751f\u4ea7\u7684\u5f71\u54cd\u4e86\u5417\uff1f<\/p>\n
As you have explained before, the TYC\u00a0actively engages with industry. Do you feel\u00a0that materials modelling has had industrial\u00a0impact?<\/p>\n
A\uff1a\u65b0\u7684\u8bc1\u636e\u8868\u660e\uff0c\u6750\u6599\u5efa\u6a21\u4e3a\u5de5\u4e1a\u7684\u53d1\u5c55\u63d0\u4f9b\u4e86\u52a9\u63a8\u5242\u3002\u5728\u8bb8\u591a\u9886\u57df\u90fd\u6709\u8fd9\u6837\u7684\u4f8b\u5b50\uff0c\u591a\u76f8\u50ac\u5316\u5c31\u662f\u5176\u4e2d\u4e00\u4e2a\u4f8b\u5b50\u3002\u5728\u8fd9\u4e2a\u9886\u57df\u91cc\uff0c\u6750\u6599\u5efa\u6a21\uff08\u4e3b\u8981\u662f\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff09\u88ab\u7528\u4e8e\u53d1\u5c55\u57fa\u7840\u7814\u7a76\uff0c\u8fd9\u6837\u7684\u7814\u7a76\u80fd\u591f\u7528\u6765\u9884\u6d4b\u4e0d\u540c\u79cd\u7c7b\u7684\u53cd\u5e94\u50ac\u5316\u5242\u3001\u53d1\u5f00\u65b0\u5408\u91d1\u6765\u63d0\u9ad8\u50ac\u5316\u6027\u80fd\u3002\u8fd8\u6709\u5f88\u591a\u5de5\u4f5c\u4e0e\u6750\u6599\u7684\u53d1\u73b0\u76f8\u5173\uff0c\u4eba\u4eec\u5e0c\u671b\u8fa8\u522b\u548c\u7b5b\u9009\u51fa\u5177\u6709\u7406\u60f3\u529f\u80fd\u7684\u6750\u6599\u3002\u4f8b\u5982\uff0c\u8fd9\u6837\u7684\u65b9\u6cd5\u4f7f\u5f97\u7535\u6c60\u884c\u4e1a\u53d6\u5f97\u4e86\u8bb8\u591a\u8fdb\u5c55\uff0c\u8fd9\u4e9b\u8fdb\u5c55\u90fd\u5df2\u8fd0\u7528\u5230\u4e86\u5177\u4f53\u7684\u751f\u4ea7\u5b9e\u8df5\u5f53\u4e2d\u4e86\u3002Stefano Curtarolo \u548c\u4ed6\u7684\u540c\u4e8b\u53d1\u8868\u4e86\u4e00\u7bc7\u5f88\u6709\u8da3\u7684\u7efc\u8ff0\uff08Nature Mater.12, 191-201; 2013\uff09\uff0c\u8fd9\u7bc7\u7efc\u8ff0\u8bb2\u7684\u662f\u5982\u4f55\u5229\u7528\u9ad8\u901a\u91cf\u7684\u8ba1\u7b97\u6765\u5f71\u54cd\u4e0d\u540c\u9886\u57df\u7684\u79d1\u5b66\u53d1\u5c55\uff0c\u8fd8\u6709\u4eba\u5df2\u7ecf\u5199\u4e86\u4e00\u4e2a\u9ad8\u901a\u91cf\u7684\u8ba1\u7b97\u5982\u4f55\u5f71\u54cd\u5de5\u4e1a\u751f\u4ea7\u7684\u6587\u7ae0\u3002<\/p>\n
There is now clear evidence that materials modelling is providing real insight leading to improvements in industry. There are examples in many fields, heterogeneous catalysis is one of them. In that field, materials modelling (mainly DFT) was used to develop the fundamental insight that allows quantitative predictions to be made about the reactivity of different catalysts, and this insight has since been used to develop new alloys that have improved catalytic performance. There is also a lot of work associated with materials discovery in which people hope to identify and screen materials with desired functionalities.<\/p>\n
This approach has led, for example, to some improvements in battery technology that are being exploited in industry now. Stefano Curtarolo and colleagues, for example, wrote an interesting Review Article (Nature Mater. 12, 191\u2013201; 2013) on how high-throughput computation has had an impact in different areas of science, and others have also written about this within an industrial context.<\/p>\n
Q\uff1a\u5728\u4f60\u7684\u8111\u6d77\u91cc\uff0c\u6709\u6ca1\u6709\u60f3\u8fc7\u4f60\u7814\u7a76\u7684\u9886\u57df\u4f1a\u5f71\u54cd\u672a\u6765\u7684\u53d1\u5c55\uff1f<\/p>\n
Do you have in mind any industry or field where you think your research may have an impact in the future?<\/p>\n
A\uff1aBP\u516c\u53f8\u5df2\u7ecf\u8d44\u52a9\u6211\u4eec\u5728\u8150\u8680\u548c\u6210\u6838\u65b9\u9762\u7684\u7814\u7a76\u5de5\u4f5c\uff0c\u6211\u8ba4\u4e3a\u4ed6\u4eec\u5df2\u7ecf\u6df1\u523b\u7684\u610f\u8bc6\u5230\u6a21\u62df\u7684\u91cd\u8981\u6027\uff0c\u8fd9\u5c06\u7ed9\u4ed6\u4eec\u5e26\u6765\u5de8\u5927\u7684\u4ef7\u503c\u3002\u6211\u76ee\u524d\u7684\u662f\u66f4\u597d\u7684\u7406\u89e3\u548c\u63a7\u5236\u51b0\u7684\u5f62\u6210\uff0c\u8fd9\u4e2a\u5c06\u5728\u8bb8\u591a\u9886\u57df\u6709\u7740\u6f5c\u5728\u5e94\u7528\uff0c\u5982\u822a\u7a7a\u3001\u98df\u54c1\u52a0\u5de5\u3001\u4f4e\u6e29\u8d2e\u85cf\u3002\u6211\u5e0c\u671b\u8fd9\u9879\u5de5\u4f5c\u80fd\u591f\u6700\u7ec8\u5e94\u7528\u5230\u4e0a\u8ff0\u7684\u6bcf\u4e00\u4e2a\u9886\u57df\u91cc\u3002\u5728\u6c14\u5019\u548c\u5927\u6c14\u79d1\u5b66\u9886\u57df\uff0c\u6211\u5e0c\u671b\u6211\u7684\u5efa\u6a21\u53ef\u4ee5\u6709\u66f4\u5927\u7684\u5f71\u54cd\uff0c\u8fd9\u5c31\u662f\u6c14\u5019\u7684\u6a21\u62df\u3002\u5f53\u524d\uff0c\u5927\u6c14\u79d1\u5b66\u5bb6\u5728\u5b8f\u89c2\u9886\u57df\u7684\u7814\u7a76\u6536\u96c6\u7684\u6570\u636e\u548c\u8868\u9762\u79d1\u5b66\u5bb6\u5bf9\u4e8e\u8868\u9762\u6c34\u539f\u5b50\u7ed3\u6784\u7684\u7406\u89e3\u4e4b\u95f4\u8fd8\u5b58\u5728\u7740\u5dee\u8ddd\u3002\u6211\u8ba4\u4e3a\u5efa\u6a21\u53ef\u4ee5\u5145\u5f53\u4e00\u4e2a\u6865\u6881\u7684\u4f5c\u7528\uff0c\u603b\u4f53\u6765\u8bf4\u6211\u8ba4\u4e3a\u8fd9\u4e2a\u9886\u57df\u7684\u5efa\u6a21\u8fd8\u6709\u5f85\u5f00\u53d1\u3002\u7406\u89e3\u5927\u6c14\u51b0\u7684\u6210\u6838\u662f\u5f88\u91cd\u8981\u7684\uff0c\u56e0\u4e3a\u8fd9\u4f1a\u5f71\u54cd\u5168\u7403\u4e91\u91cf\u548c\u7c7b\u578b\uff0c\u672c\u8d28\u4e0a\u6765\u8bf4\u5c31\u662f\u5f71\u54cd\u51b0\u4e0e\u6c34\u7684\u76f8\u5bf9\u542b\u91cf\uff0c\u4e0e\u8fd9\u76f8\u5173\u7684\u662f\u70ed\u91cf\u7684\u53cd\u5c04\u4e0e\u4fdd\u5b58\uff0c\u8fd9\u4f1a\u5f71\u54cd\u5730\u7403\u7684\u6e29\u5ea6\u3002<\/p>\n
BP has funded some of our work on corrosion and nucleation, and I think already they see value in the fundamental understanding that our simulations have provided. My current research into a better understanding and subsequent control of ice formation could see application in several sectors, ranging from the airline to the food industries to cryopreservation. I hope that this work will eventually lead to useful insight that can be applied in each of these areas. Another very relevant area where I hope our modelling will have more impact is in climate and atmospheric sciences, and subsequently in climate modelling.<\/p>\n
At the moment there is a serious gap between the extremely valuable but largely macroscopic data collected in field studies by atmospheric scientists and the atomistic insight obtained by surface scientists on the structure of water at interfaces. I think modelling can act as a bridge, and in general I think modelling is still underexploited in this area. Understanding atmospheric ice nucleation is important because it impacts on the amount of cloud cover across the globe and on the type of clouds; basically the fraction of water relative to ice. This is relevant to the amount of heat that is reflected out or kept in, and therefore to the temperature of the planet.<\/p>\n
\u539f\u6587\u53c2\u8003\u5730\u5740\uff1aMaterials modelling in London<\/a><\/p>\n \u7d20\u6750\uff1a\u6731\u5fb7\u6770 \u00a0\u7f16\u8bd1\uff1a\u6731\u5fb7\u6770<\/p>\n \u6b22\u8fce\u52a0\u5165\u6750\u6599\u4eba\u79d1\u666e\u56e2\u961f\uff0c\u4e00\u8d77\u8fdb\u884c\u6750\u6599\u9876\u520a\u5b66\u672f\u52a8\u6001\u7684\u8ddf\u8e2a\u548c\u62a5\u9053\u4ee5\u53caSCI\u76f8\u5173\u77e5\u8bc6\u79d1\u666e\u7b49\u3002\u52a0\u5165\u65b9\u5f0f\uff1a\uff081\uff09\u52a0\u5165\u6750\u6599\u4eba\u6587\u732e\u68c0\u7d22\u7fa4\uff08410109144\uff09\uff0c\u79c1\u4fe1\u7ba1\u7406\u5458\u201c\u6210\u90fd-\u5c0f\u5c0f\uff08QQ: 763044722\uff09\u201d\u62a5\u540d\uff1b\uff082\uff09\u62a5\u540d\u8bf7\u6233\u6211<\/a>\u3002<\/p>\n