1
Materials Studio
妗堜緥
2
锛?/p>
姘村垎瀛愬湪
1atm
锛?/p>
298K
涓嬬殑寰勫悜鍒嗗竷鍜屾墿鏁ｇ郴鏁拌绠?/p>
鐩殑
锛氱敤
Materials Studio
锛?/p>
MS
锛夎蒋浠舵ā鎷熻绠?/p>
1atm
锛?/p>
25
鈩冧笅锛?/p>
500
涓按鍒嗗瓙鏃犲畾褰綋绯荤殑
寰勫悜鍒嗗竷鍑芥暟鍜屾墿鏁ｇ郴鏁般�?/p>
妯″潡
锛?/p>
Amorphous cell, Discover
绠�浠?/p>
锛氬緞鍚戝垎甯冨嚱鏁?/p>
g(r)
锛氫互娴佷綋绯荤粺涓竴涓垎瀛愪负鐩爣鍒嗗瓙锛屼笌鍏朵腑蹇冭窛绂荤敱
r
dr
飩?/p>
闂?
鐨勫垎瀛愭暟鐩负
dN
锛屽垯
2
(
)
4
dN
g
r
r
dr
飦?/p>
飦?/p>
飥?
鍙悊瑙ｄ负鍖哄煙瀵嗗害涓庡钩鍧囧瘑搴︾殑姣斻�?/p>
鍒嗗瓙鎵╂暎绯绘暟锛氬湪涓�涓笉娴佸姩鐨勭幆澧冧腑锛岃嫢鏌愮粍鍒嗗湪绌洪棿鍚勪綅缃偣涓婄殑娴撳害涓嶅悓锛屽垯
姝ょ粍鍒嗙殑鍒嗗瓙渚垮彲鑳戒粠娴撳害楂樼殑鍦版柟浼犻�掑埌娴撳害浣庣殑鍦版柟銆?/p>
杩欐槸闈犲垎瀛愭墿鏁ｇ殑鏂瑰紡浼?/p>
閫掔殑銆傚崟浣嶉潰绉拰浼犻�掗�熺巼涓庢祿搴︽搴?/p>
锛堝嵆涓ょ偣鐨勬祿搴﹀樊闄や互杩欎袱鐐归棿鐨勮窛绂伙級
鎴愭
姣斻�傝繖姣斾緥甯告暟绉颁负鍒嗗瓙鎵╂暎绯绘暟銆?/p>
1.
寤虹珛鍒濆缁撴瀯
(1)
寤洪�犱竴涓殑姘村垎瀛?/p>
杩愯
MS
锛屾柊寤轰竴涓?/p>
Project
鍛藉悕涓?/p>
water
molecular
銆傛墦寮�涓�涓柊鐨?/p>
xsd
鏂囨。鍛藉悕涓?/p>
H2O.xsd
銆傚湪宸ュ叿鏍忛�夋嫨
Sketch
Atom
宸ュ叿缁樺埗涓�涓按鍒嗗瓙锛屽涓嬪浘鎵�绀恒�傜劧鍚庣偣鍑?/p>
Clean
宸ュ叿淇寰楀埌鍚堢悊鐨勫嚑浣曟瀯璞°�?/p>
(2)
寤洪�犲鍒嗗瓙姘寸殑鏃犲畾鍨嬩綋绯?/p>
閫夋嫨鑿滃崟鏍?/p>
Modules
涓婄殑
Amorphous
Cell
锛屽湪涓嬫媺鍒楄〃涓�夋嫨
Construction
锛屾墦寮�
Amorphous Cell Construction
瀵硅瘽妗嗐�?/p>
鐐瑰嚮
Add
鎸夐挳灏嗘按鍒嗗瓙娣诲姞鍒颁綋绯讳腑锛?/p>
鍗曞嚮
Constituent
molecules
鏍忎腑
Number
涓嬬殑鏁板瓧锛岃涓?/p>
500
銆傜浉搴旂殑锛屾俯搴?/p>
298K
锛?/p>
Number of configurations
濉?/p>
1
锛?/p>
Cell
type
閫?/p>
Periodic
cell(
璁剧疆浣撶郴鍚湁鍛ㄦ湡鎬ц竟鐣屾潯浠?/p>
)
锛涙按瀵嗗害
0.997g/cc
銆傚湪
Setup
閫夐」鍗′腑锛岄�夌敤
Compass
鍔涘満锛?/p>
Job description
鍙缃换鍔″悕绉般�?/p>