Rsc_cp_c2cp40962c 1..7
نویسندگان
چکیده
The phase diagram of water has been calculated from the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence lines were traced out using the Gibbs–Duhem integration method, once having calculated the free energies of the liquid and solid phases in the quantum limit, which were obtained via thermodynamic integration from the classical value by scaling the mass of the water molecule. The resulting phase diagram is qualitatively correct, being displaced to lower temperatures by 15–20 K. It is found that the influence of nuclear quantum effects is correlated to the tetrahedral order parameter.
منابع مشابه
Supplement to Internally 4-connected projective-planar graphs
A5 = {{1, 2}, {1, 3}, {1, 4}, {1, 5}, {2, 3}, {2, 4}, {2, 5}, {3, 4}, {3, 5}, {4, 5}, {6, 7}, {6, 8}, {6, 9}, {6, 10}, {7, 8}, {7, 9}, {7, 10}, {8, 9}, {8, 10}, {9, 10}} C11 = {{1, 2}, {1, 3}, {1, 4}, {1, 5}, {2, 3}, {2, 4}, {2, 5}, {3, 4}, {3, 5}, {4, 5}, {6, 9}, {6, 10}, {6, 11}, {7, 9}, {7, 10}, {7, 11}, {8, 9}, {8, 10}, {8, 11}} E42 = {{1, 4}, {1, 5}, {1, 6}, {2, 4}, {2, 5}, {2, 6}, {3, 4},...
متن کاملWork supported in part by US Department of Energy contract DE-AC02-76SF00515
! " " # $$ $ " ! $$ ! # ! " ## !$ % & ' ( ) * + #, + $ * ./ / , 0 1 . 2 ) " ( '. & 3 # ( + , , % ! ( #/ " ## " + " ## +, 4 $ $ 2 4 5/. 2 % 5, $ ) 2 1 , 0 / . 2 0 . 2 $ 2 + / , 2 & ,. 2 " $ / % + .)/ .6 " " $. " # % # . ( #* 3 / 7 1 ! " # ! 8 , * * ! " ( ! % + 2 $ ./ % 4 ,* " ( , + ) ! 3 .* " # 5 , $. , ** 1 3 # * ( , ! % % $$ , % ( #$ 1 !* !. $. $ 7 # 4 . # 4 " % ) 2 " $$ " ' " % . $ 9 $ * 3 7 ...
متن کاملSatellite-HAP Network Supporting Multilayered QoS Routing in the Sky
!"#$%&'#("%)*+",#-(#)!"#(*)*+"#$-.&/"#0-$$*'&0%1-'#,2,)"$,#%+"#)!"#3+-4&,&-'&'5#-(#!&5!6,3""7#7%)%#)+%',$&,,&-',# 8*3#)-#9#:.;,<#%'7#&')"+%014"#$*/1$"7&%#,"+4&0",=#>-+#"?"014"#7"/&4"+2#-(#)!","#,"+4&0",@#)!"#'")A-+B#$*,)#,%1,(2# ,-$"#,)+&0)#C*%/&)26-(6,"+4&0"#8D-E<#$")+&0,@#7"F'"7#)23&0%//2#&'#)"+$,#-(#$%G&$*$#7"/%2#%'7;-+#$&'&$*$#)!+-*5!3*)# 3"+(-+$%'0",= H00-+7&'5#)-#)!&,#5"'"+%/#4&,&-'@#)!"#...
متن کاملAdditional file 5.xlsx
position -4 C50 C49 C48 C47 C46 C45 C44 C43 C42 C41 C40 C39 C38 C37 C36 C35 C34 C33 C32 C31 C30 C29 C28 C27 C26 C25 C24 C23 C22 C21 C20 C19 C18 C17 C16 C15 C14 C13 C12 C11 C10 C9 C8 C7 C6 C5 C4 C3 C2 C1 C0 C-index SD P-value mark A 5 7 9 1 8 4 6 2 1 4 8 7 6 9 3 4 3 7 15 10 6 6 9 3 2 5 3 6 8 9 6 3 5 7 7 10 4 7 7 8 5 5 8 2 2 3 1 2 5 5 9 0.618 0.317 8.27E-03 n.s. A C 3 1 2 0 2 3 3 1 1 2 1 7 4 9 1 ...
متن کاملComputational Communities: A Marketplace for Federated Resources
! #"$ ! &%! ' ( )+*-,."$ & / ! 102 3 & /4 5 3 6* ,."$ 7& 8 ,. % /, 7 *-) 902 *% : 8 ; % ,.< % % =>, 4 "? % "? @, 0A % *3 5 !, ,1 3B. %C < % /,.7& *5 D @ .,E % @, 0F< , >7 / > /,.7 * 1 ,5BG ! -H I 4 /, 7 *& , BG ! ' * ,."$" 7 : J= < %! ,1 / -* 0C=$ *-*/ * ,. + / ,.%K , % !* ! L ,$ .,5BE M N7 / N, 0O @ /,.7& *-H@P@ % :4 *,. Q R #*-, "$" 7 : J=S 5 $ , 8 3 S T /02, "? * T< 3BG !, 7 8 % 0U, "? 5 !, ...
متن کامل