纳米矩形超疏水微结构表面液体流动和流场分析的LAMMPS分子动力学模拟#该in文件使用LAMMPS采用LJ流体模型模拟液体在超疏水纳米表面流动。

基底的疏水性，流动的驱动速度都可调节。

结果如下图所示。

#通过修改in文件中的参数可直接进行模拟可得到用以发表论文的结果，如改变基底疏水性，流动驱动速度研究局部滑移和全局滑移以及气液界面受剪切破坏等。

#后续问题可通过添加本人微信（baolu_yao）继续付费修改定制in和data文件#使用方法将下面代码拷贝粘贴入文本文件中，并将文本文件命名为in.flow（包括扩展名）variable nx equal 6variable ly index 0.724variable vx index 0.1variable g_num equal 1variable T equal 0.8# ----------------- Init Section -----------------units ljboundary p f pneighbor 0.3 binneigh_modify every 1 delay 0 check yes cluster yes exclude type 1 1 exclude type 1 4 exclude type 4 4 exclude type 2 2atom_style atomicpair_style lj/cut 2.5newton on# ----------------- Atom Definition Section -----------------read_data "system.data"replicate ${nx} 1 2# ----------------- Groove define Section -----------------variable lx equal ${nx}*7.2variable g_begin equal ${g_num}*7.2variable g_end equal ${lx}-${g_begin}variable g_depth equal -28.8region del block ${g_begin} ${g_end} ${g_depth} 0.0 INF INF region phi block INF INF -0.1 0.1 INF INFgroup phi region phiset group phi type 4# ----------------- Settings Section -----------------pair_coeff 1 1 0.0 1.0 #dwall-dwallpair_coeff 1 2 0.0 1.0 #dwall-uwallpair_coeff 1 3 0.01 1.0 #dwall-flowpair_coeff 1 4 0.0 1.0 #phi-dwallpair_coeff 2 2 0.0 1.0 #uwall-uwallpair_coeff 2 3 1.0 1.0 #uwall-flowpair_coeff 2 4 0.0 1.0 #uwall-phipair_coeff 3 3 1.0 1.0 #flow-flowpair_coeff 3 4 1.0 1.0 #flow-phipair_coeff 4 4 0.0 1.0 #phi-phigroup upwall type 2group downwall type 1group flow type 3# ----------------- Run Section -----------------timestep 0.002compute T_flow flow temp/partial 0 1 1velocity flow create ${T} 372748 temp T_flowthermo 500thermo_style custom step tempthermo_modify temp T_flowdump 2 all atom 200000 $mmpstrjdisplace_atoms upwall move 0.0 ${ly} 0.0 units boxdelete_atoms region delfix fxnvt flow nvt temp ${T} ${T} 0.2fix_modify fxnvt temp T_flowrun 500000velocity upwall set ${vx} 0.0 0.0 units boxfix freeze upwall setforce 0.0 0.0 0.0fix fxnve upwall nverun 1000000reset_timestep 0compute cc1 flow chunk/atom bin/2d x 0.0 1.0 y -0.5 1.0fix 1 flow ave/chunk 1 6000000 6000000 cc1 vx norm sample file v_rho.2d.$a run 6000000以下为data文件内容LAMMPS Description5112 atoms0 bonds0 angles0 dihedrals0 impropers4 atom types0.0 7.2 xlo xhi-32.5 30.5 ylo yhi0.0 7.2 zlo zhiMasses1 1.02 1.03 1.04 1.0Atoms1 4 0.0 0.0 0.02 1 0.0 -0.6 0.63 1 0.6 0.0 0.64 1 0.6 -0.6 0.05 1 1.2 0.0 0.06 1 1.2 -0.6 0.67 1 1.8 0.0 0.68 1 1.8 -0.6 0.09 1 2.4 0.0 0.010 1 2.4 -0.6 0.611 1 3.0 0.0 0.612 1 3.0 -0.6 0.013 1 3.6 0.0 0.014 1 3.6 -0.6 0.615 1 4.2 0.0 0.616 1 4.2 -0.6 0.017 1 4.8 0.0 0.018 1 4.8 -0.6 0.619 1 5.4 0.0 0.620 1 5.4 -0.6 0.021 1 6.0 0.0 0.022 1 6.0 -0.6 0.623 1 6.6 0.0 0.624 1 6.6 -0.6 0.025 1 0.0 -1.2 0.026 1 0.0 -1.8 0.627 1 0.6 -1.2 0.628 1 0.6 -1.8 0.029 1 1.2 -1.2 0.030 1 1.2 -1.8 0.631 1 1.8 -1.2 0.632 1 1.8 -1.8 0.033 1 2.4 -1.2 0.034 1 2.4 -1.8 0.635 1 3.0 -1.2 0.636 1 3.0 -1.8 0.037 1 3.6 -1.2 0.038 1 3.6 -1.8 0.639 1 4.2 -1.2 0.640 1 4.2 -1.8 0.041 1 4.8 -1.2 0.043 1 5.4 -1.2 0.644 1 5.4 -1.8 0.045 1 6.0 -1.2 0.046 1 6.0 -1.8 0.647 1 6.6 -1.2 0.648 1 6.6 -1.8 0.049 1 0.0 -2.4 0.050 1 0.0 -3.0 0.651 1 0.6 -2.4 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1 3.6 -21.6 1.2 1094 1 3.6 -22.2 1.8 1095 1 4.2 -21.6 1.8 1096 1 4.2 -22.2 1.2 1097 1 4.8 -21.6 1.21099 1 5.4 -21.6 1.8 1100 1 5.4 -22.2 1.2 1101 1 6.0 -21.6 1.2 1102 1 6.0 -22.2 1.8 1103 1 6.6 -21.6 1.8 1104 1 6.6 -22.2 1.2 1105 1 0.0 -22.8 1.2 1106 1 0.0 -23.4 1.8 1107 1 0.6 -22.8 1.8 1108 1 0.6 -23.4 1.2 1109 1 1.2 -22.8 1.2 1110 1 1.2 -23.4 1.8 1111 1 1.8 -22.8 1.8 1112 1 1.8 -23.4 1.2 1113 1 2.4 -22.8 1.2 1114 1 2.4 -23.4 1.8 1115 1 3.0 -22.8 1.8 1116 1 3.0 -23.4 1.2 1117 1 3.6 -22.8 1.2 1118 1 3.6 -23.4 1.8 1119 1 4.2 -22.8 1.8 1120 1 4.2 -23.4 1.2 1121 1 4.8 -22.8 1.2 1122 1 4.8 -23.4 1.8 1123 1 5.4 -22.8 1.8 1124 1 5.4 -23.4 1.2 1125 1 6.0 -22.8 1.2 1126 1 6.0 -23.4 1.8 1127 1 6.6 -22.8 1.8 1128 1 6.6 -23.4 1.2 1129 1 0.0 -24.0 1.2 1130 1 0.0 -24.6 1.8 1131 1 0.6 -24.0 1.8 1132 1 0.6 -24.6 1.2 1133 1 1.2 -24.0 1.2 1134 1 1.2 -24.6 1.8 1135 1 1.8 -24.0 1.8 1136 1 1.8 -24.6 1.2 1137 1 2.4 -24.0 1.2 1138 1 2.4 -24.6 1.8 1139 1 3.0 -24.0 1.8 1140 1 3.0 -24.6 1.2 1141 1 3.6 -24.0 1.21143 1 4.2 -24.0 1.8 1144 1 4.2 -24.6 1.2 1145 1 4.8 -24.0 1.2 1146 1 4.8 -24.6 1.8 1147 1 5.4 -24.0 1.8 1148 1 5.4 -24.6 1.2 1149 1 6.0 -24.0 1.2 1150 1 6.0 -24.6 1.8 1151 1 6.6 -24.0 1.8 1152 1 6.6 -24.6 1.2 1153 1 0.0 -25.2 1.2 1154 1 0.0 -25.8 1.8 1155 1 0.6 -25.2 1.8 1156 1 0.6 -25.8 1.2 1157 1 1.2 -25.2 1.2 1158 1 1.2 -25.8 1.8 1159 1 1.8 -25.2 1.8 1160 1 1.8 -25.8 1.2 1161 1 2.4 -25.2 1.2 1162 1 2.4 -25.8 1.8 1163 1 3.0 -25.2 1.8 1164 1 3.0 -25.8 1.2 1165 1 3.6 -25.2 1.2 1166 1 3.6 -25.8 1.8 1167 1 4.2 -25.2 1.8 1168 1 4.2 -25.8 1.2 1169 1 4.8 -25.2 1.2 1170 1 4.8 -25.8 1.8 1171 1 5.4 -25.2 1.8 1172 1 5.4 -25.8 1.2 1173 1 6.0 -25.2 1.2 1174 1 6.0 -25.8 1.8 1175 1 6.6 -25.2 1.8 1176 1 6.6 -25.8 1.2 1177 1 0.0 -26.4 1.2 1178 1 0.0 -27.0 1.8 1179 1 0.6 -26.4 1.8 1180 1 0.6 -27.0 1.2 1181 1 1.2 -26.4 1.2 1182 1 1.2 -27.0 1.8 1183 1 1.8 -26.4 1.8 1184 1 1.8 -27.0 1.2 1185 1 2.4 -26.4 1.21187 1 3.0 -26.4 1.8 1188 1 3.0 -27.0 1.2 1189 1 3.6 -26.4 1.2 1190 1 3.6 -27.0 1.8 1191 1 4.2 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1 4.2 -29.4 1.2 1241 1 4.8 -28.8 1.2 1242 1 4.8 -29.4 1.8 1243 1 5.4 -28.8 1.8 1244 1 5.4 -29.4 1.2 1245 1 6.0 -28.8 1.2 1246 1 6.0 -29.4 1.8 1247 1 6.6 -28.8 1.8 1248 1 6.6 -29.4 1.2 1249 1 0.0 -30.0 1.2 1250 1 0.0 -30.6 1.8 1251 1 0.6 -30.0 1.8 1252 1 0.6 -30.6 1.2 1253 1 1.2 -30.0 1.2 1254 1 1.2 -30.6 1.8 1255 1 1.8 -30.0 1.8 1256 1 1.8 -30.6 1.2 1257 1 2.4 -30.0 1.2 1258 1 2.4 -30.6 1.8 1259 1 3.0 -30.0 1.8 1260 1 3.0 -30.6 1.2 1261 1 3.6 -30.0 1.2 1262 1 3.6 -30.6 1.8 1263 1 4.2 -30.0 1.8 1264 1 4.2 -30.6 1.2 1265 1 4.8 -30.0 1.2 1266 1 4.8 -30.6 1.8 1267 1 5.4 -30.0 1.8 1268 1 5.4 -30.6 1.2 1269 1 6.0 -30.0 1.2 1270 1 6.0 -30.6 1.8 1271 1 6.6 -30.0 1.8 1272 1 6.6 -30.6 1.2 1273 1 0.0 -31.2 1.21275 1 0.6 -31.2 1.8 1276 1 0.6 -31.8 1.2 1277 1 1.2 -31.2 1.2 1278 1 1.2 -31.8 1.8 1279 1 1.8 -31.2 1.8 1280 1 1.8 -31.8 1.2 1281 1 2.4 -31.2 1.2 1282 1 2.4 -31.8 1.8 1283 1 3.0 -31.2 1.8 1284 1 3.0 -31.8 1.2 1285 1 3.6 -31.2 1.2 1286 1 3.6 -31.8 1.8 1287 1 4.2 -31.2 1.8 1288 1 4.2 -31.8 1.2 1289 1 4.8 -31.2 1.2 1290 1 4.8 -31.8 1.8 1291 1 5.4 -31.2 1.8 1292 1 5.4 -31.8 1.2 1293 1 6.0 -31.2 1.2 1294 1 6.0 -31.8 1.8 1295 1 6.6 -31.2 1.8 1296 1 6.6 -31.8 1.2 1297 1 0.0 0.0 2.4 1298 1 0.0 -0.6 3.0 1299 1 0.6 0.0 3.0 1300 1 0.6 -0.6 2.4 1301 1 1.2 0.0 2.4 1302 1 1.2 -0.6 3.0 1303 1 1.8 0.0 3.0 1304 1 1.8 -0.6 2.4 1305 1 2.4 0.0 2.4 1306 1 2.4 -0.6 3.0 1307 1 3.0 0.0 3.0 1308 1 3.0 -0.6 2.4 1309 1 3.6 0.0 2.4 1310 1 3.6 -0.6 3.0 1311 1 4.2 0.0 3.0 1312 1 4.2 -0.6 2.4 1313 1 4.8 0.0 2.4 1314 1 4.8 -0.6 3.0 1315 1 5.4 0.0 3.0 1316 1 5.4 -0.6 2.4 1317 1 6.0 0.0 2.4。