000K  utf8
1100  2008$c2008-08-28
1500  eng
2050  urn:nbn:de:hbz:465-20080828-090230-2
3000  Trochymčuk, Andrij D.
3010  Heinzinger, Karl
3010  Holovko, Myroslav
3010  Spohr, Eckhard
4000  Themodynamic properties of the BJH model of water from combining MD simulation and optimized cluster theory  [Trochymčuk, Andrij D.]
4209  An approach based on the combination of computer simulation, optimized cluster theory an the theory of integral equation for the description of the equilibrium properties of BJH model of water in applied. This approach avoids the difficulties connected with a proper treatment of the long-range electrostatic interaction in the computer simulation. The results for radial distribution functions, intermolecular mean potential energy, pressure and isothermal compressibility are presented and compared to the results obtained on the basis of Ewald summation method and to experimental data.
4950  https://nbn-resolving.org/urn:nbn:de:hbz:465-20080828-090230-2$xR$3Volltext$534
4961  https://duepublico2.uni-due.de/receive/duepublico_mods_00018673
5010  54
5051  540
5550  BJH model
5550  MD simulation
5550  optimized cluster theory
5550  Thermodynamic properties