Computer simulation and crystal structure prediction
نویسندگان
چکیده
منابع مشابه
simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...
USPEX - Evolutionary crystal structure prediction
We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm—USPEX (Universal Structure Predictor: Evolutionary Xtallography). Starting from chemical composition we have tested USPEX on numerous systems (with up to 80 atoms in the unit cell) for which the stable structure is known and have observed a success rate of nearly 100%, simultaneously fi...
متن کاملComputer simulation of liquid-crystal surface modification
– Metropolis Monte Carlo simulations are used to study the interplay between two different anchoring effects of spherocylinders on a modified surface consisting of hard walls onto which liquid-crystal molecules have been perpendicularly grafted. By varying both the length and grafting density of the surface molecules, a number of different and novel anchoring regimes are observed including: pla...
متن کاملComputer simulation of liquid crystal mesophases
Il nostro gruppo di ricerca ha particolare esperienza nel campo delle simulazioni al calcolatore di sistemi anisotropi e cristalli liquidi. In questo contesto riassumiamo due recenti contributi, ottenuti utilizzando anche le infrastrutture del Cineca, nei due settori complementari delle simulazioni atomistiche e a livello molecolare. Our research group specializes in the subject of computer sim...
متن کاملPeriodic-Graph Approaches in Crystal Structure Prediction
The explosive growth in inorganic and organic materials chemistry has seen a great upsurge in the synthesis of crystalline materials with extended framework structures (zeolites, coordination polymers/coordination networks, metal–organic frameworks (MOFs), supramolecular architectures formed by hydrogen bonds and/or halogen bonds, etc.). There is a concomitant interest in simulating such materi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 1993
ISSN: 0108-7673
DOI: 10.1107/s0108767378092144