{"id":1729,"date":"2019-05-22T02:47:44","date_gmt":"2019-05-22T02:47:44","guid":{"rendered":"http:\/\/www.meetyoucarbide.com\/single-post-tips-the-basic-principles-and-applications-of-molecular-dynamics\/"},"modified":"2020-05-04T13:12:05","modified_gmt":"2020-05-04T13:12:05","slug":"tips-the-basic-principles-and-applications-of-molecular-dynamics","status":"publish","type":"post","link":"https:\/\/www.meetyoucarbide.com\/ar\/tips-the-basic-principles-and-applications-of-molecular-dynamics\/","title":{"rendered":"\u0646\u0635\u0627\u0626\u062d: \u0627\u0644\u0645\u0628\u0627\u062f\u0626 \u0627\u0644\u0623\u0633\u0627\u0633\u064a\u0629 \u0648\u0627\u0644\u062a\u0637\u0628\u064a\u0642\u0627\u062a \u0644\u0644\u062f\u064a\u0646\u0627\u0645\u064a\u0627\u062a \u0627\u0644\u062c\u0632\u064a\u0626\u064a\u0629"},"content":{"rendered":"<div class=\"vgblk-rw-wrapper limit-wrapper\">\n<div>\n<div>\u0644\u0643\u064a \u064a\u0639\u0643\u0633 \u0646\u0638\u0627\u0645 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src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_f17fe3b661bc48cf8688cd9771c08d46mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u0645\u0639 \u0627\u0644\u0646\u0645\u0648 \u0627\u0644\u0633\u0631\u064a\u0639 \u0644\u0645\u0639\u0627\u0644\u062c\u0627\u062a \u0627\u0644\u0643\u0645\u0628\u064a\u0648\u062a\u0631 \u0648\u062a\u0637\u0648\u064a\u0631 \u0628\u0646\u064a\u0627\u062a \u0627\u0644\u062d\u0648\u0633\u0628\u0629 \u0627\u0644\u0645\u062a\u0648\u0627\u0632\u064a\u0629 \u0639\u0644\u0649 \u0646\u0637\u0627\u0642 \u0648\u0627\u0633\u0639 \u060c \u0648\u0627\u0644\u062c\u0645\u0639 \u0628\u064a\u0646 \u062a\u0642\u0646\u064a\u0627\u062a \u0627\u0644\u0647\u0646\u062f\u0633\u0629 \u0627\u0644\u0645\u0639\u0645\u0627\u0631\u064a\u0629 \u0627\u0644\u0645\u062a\u0648\u0627\u0632\u064a\u0629 \u0639\u0644\u0649 \u0646\u0637\u0627\u0642 \u0648\u0627\u0633\u0639 \u0623\u0648 \u0627\u0644\u0645\u0644\u0643\u064a\u0629 \u0645\u0639 \u0628\u0631\u0627\u0645\u062c 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Simulator) \u062f\u0631\u0633 \u0627\u0644\u062f\u064a\u0646\u0627\u0645\u064a\u0643\u064a\u0627\u062a \u0627\u0644\u062c\u0632\u064a\u0626\u064a\u0629 \u0644\u0645\u0631\u0648\u0646\u0629 \u0648\u0642\u0648\u0629 \u0627\u0644\u0633\u064a\u0644\u064a\u0643\u0627 aerogels. \u0644\u0642\u062f \u0627\u0633\u062a\u062e\u062f\u0645\u0648\u0627 \u062e\u0648\u0627\u0631\u0632\u0645\u064a\u0629 velocity-Verlet \u0648\u062e\u0637\u0648\u0629 \u0632\u0645\u0646\u064a\u0629 1.0 fs \u060c \u0648\u0627\u0633\u062a\u062e\u062f\u0645\u0648\u0627 \u0634\u0631\u0648\u0637 \u0627\u0644\u062d\u062f\u0648\u062f \u0627\u0644\u062f\u0648\u0631\u064a\u0629 \u0641\u064a \u062c\u0645\u064a\u0639 \u0627\u0644\u0627\u062a\u062c\u0627\u0647\u0627\u062a \u0627\u0644\u062b\u0644\u0627\u062b\u0629.<\/div>\n<div>\u0627\u0644\u0634\u0643\u0644 2 \u0639\u0628\u0627\u0631\u0629 \u0639\u0646 \u0631\u0633\u0645 \u062a\u062e\u0637\u064a\u0637\u064a \u062b\u0644\u0627\u062b\u064a \u0627\u0644\u0623\u0628\u0639\u0627\u062f 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\u0644\u0627\u062e\u062a\u0628\u0627\u0631 \u0627\u0644\u0634\u062f \u0623\u062d\u0627\u062f\u064a \u0627\u0644\u0645\u062d\u0648\u0631<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_fc9ff2e25cc74895a243c7f15f4bf886mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u0628\u0634\u0643\u0644 \u0639\u0627\u0645 \u060c \u064a\u0628\u0644\u063a \u062d\u062c\u0645 \u0627\u0644\u062d\u0628\u0648\u0628 \u0627\u0644\u062d\u0631\u062c \u0627\u0644\u0639\u0627\u0635\u0645\u0629 \u062d\u0648\u0627\u0644\u064a 20-30 \u0646\u0627\u0646\u0648\u0645\u062a\u0631 \u060c \u0648\u064a\u062a\u0645 \u062a\u062d\u062f\u064a\u062f \u0627\u0644\u062a\u0634\u0648\u0647 \u0627\u0644\u0623\u0643\u0628\u0631 \u0644\u062d\u062c\u0645 \u0627\u0644\u062d\u0628\u0648\u0628 (50-100 \u0646\u0627\u0646\u0648\u0645\u062a\u0631) \u0628\u0634\u0643\u0644 \u0623\u0633\u0627\u0633\u064a \u0639\u0646 \u0637\u0631\u064a\u0642 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\u0627\u0644\u0645\u0642\u0627\u0631\u0646\u0629 \u0627\u0644\u0634\u0627\u0645\u0644\u0629 \u0628\u064a\u0646 \u0627\u0644\u0625\u0645\u0643\u0627\u0646\u0627\u062a \u0645\u062a\u0639\u062f\u062f\u0629 \u0627\u0644\u0623\u062c\u0633\u0627\u0645 \u0648\u0627\u0644\u0623\u0632\u0648\u0627\u062c \u0627\u0644\u0645\u0633\u062a\u062e\u062f\u0645\u0629 \u0644\u0646\u0645\u0630\u062c\u0629 GBs \u0641\u064a \u0645\u0639\u0627\u062f\u0646 fcc \u0648 bcc \u062a\u0643\u0634\u0641 \u0639\u0646 \u0648\u062c\u0648\u062f \u0627\u062e\u062a\u0644\u0627\u0641 \u0646\u0648\u0639\u064a \u0636\u0626\u064a\u0644 \u0641\u064a \u0627\u0644\u0633\u0644\u0648\u0643 \u0627\u0644\u0630\u064a \u062a\u0646\u0628\u0623\u062a \u0628\u0647 \u0623\u0648\u0635\u0627\u0641 \u0627\u0644\u0642\u0648\u0629 \u0627\u0644\u0645\u062e\u062a\u0644\u0641\u0629 \u0647\u0630\u0647 \u060c \u0645\u0645\u0627 \u064a\u0634\u064a\u0631 \u0625\u0644\u0649 \u0623\u0646 \u062a\u0623\u062b\u064a\u0631\u0627\u062a \u0627\u0644\u0623\u062c\u0633\u0627\u0645 \u0627\u0644\u0645\u062a\u0639\u062f\u062f\u0629 \u0642\u062f \u0644\u0627 \u062a\u0647\u064a\u0645\u0646 \u0639\u0644\u0649 \u0633\u0644\u0648\u0643 GB.<\/div>\n<div>\u0628\u062c\u0648\u062f \u060c \u062c.\u062f\u0648\u0631\u064a\u0646\u0643 \u0648\u0622\u062e\u0631\u0648\u0646. \u0627\u0633\u062a\u062e\u062f\u0645\u062a \u0645\u062d\u0627\u0643\u0627\u0629 \u0627\u0644\u062f\u064a\u0646\u0627\u0645\u064a\u0643\u064a\u0627\u062a \u0627\u0644\u062c\u0632\u064a\u0626\u064a\u0629 \u0644\u062f\u0631\u0627\u0633\u0629 \u0627\u0644\u062a\u0641\u0627\u0639\u0644 \u0628\u064a\u0646 \u0627\u0644\u062a\u0648\u0627\u0626\u0645 \u0627\u0644\u0645\u0634\u0648\u0647\u0629 \u0648\u0648\u0627\u062c\u0647\u0627\u062a Cu \/ Ag \u0630\u0627\u062a \u0627\u0644\u0628\u0646\u064a\u0629 \u0627\u0644\u0646\u0627\u0646\u0648\u064a\u0629 \u060c \u0648\u062a\u062d\u0644\u064a\u0644 \u062a\u0623\u062b\u064a\u0631\u0627\u062a \u0628\u0646\u064a\u0629 \u0627\u0644\u0648\u0627\u062c\u0647\u0629 \u0639\u0644\u0649 \u062a\u0646\u0648\u064a \u0627\u0644\u062a\u0648\u0627\u0626\u0645 \u0648\u062a\u0648\u0633\u064a\u0639\u0647\u0627 \u0648\u062a\u062b\u062e\u064a\u0646\u0647\u0627 \u060c \u0648\u0634\u0631\u062d \u0648\u0627\u062c\u0647\u0629 \u0639\u062f\u0645 \u0627\u0644\u062a\u0637\u0627\u0628\u0642. \u062f\u0648\u0631 \u0634\u0628\u0643\u0629 \u0627\u0644\u062e\u0644\u0639. \u064a\u0648\u0636\u062d \u0627\u0644\u0634\u0643\u0644 4 \u0634\u0628\u0643\u0629 \u0627\u0644\u062e\u0644\u0639 \u0627\u0644\u062c\u0632\u0626\u064a \u0644\u0640 Shockley (\u0645\u0638\u0644\u0644\u0629 \u0628\u062e\u0637\u0648\u0637 \u0633\u0648\u062f\u0627\u0621) \u060c \u0648\u0627\u0644\u0646\u0645\u0637 \u0627\u0644\u062b\u0644\u0627\u062b\u064a (\u0627\u0644\u0642\u0633\u0645 \u0627\u0644\u0623\u0628\u064a\u0636) \u060c \u0648\u062a\u0648\u0632\u064a\u0639 \u062e\u0637\u0623 \u0627\u0644\u062a\u0631\u0627\u0635 \u0641\u064a \u0627\u0644\u0648\u0627\u062c\u0647\u0629. \u0645\u0646 \u0628\u064a\u0646\u0647\u0627 \u060c \u064a\u062a\u0645 \u062a\u0644\u0648\u064a\u0646 \u0627\u0644\u0630\u0631\u0629 \u0648\u0641\u0642\u064b\u0627 \u0644\u0645\u0639\u0627\u0645\u0644 \u0627\u0644\u062a\u0646\u0627\u0638\u0631 \u0627\u0644\u0645\u0631\u0643\u0632\u064a \u060c \u0648\u0627\u0644\u0630\u0631\u0629 \u0627\u0644\u0632\u0631\u0642\u0627\u0621 \u0641\u064a \u0628\u064a\u0626\u0629 FCC \u0627\u0644\u0645\u062b\u0627\u0644\u064a\u0629 \u060c \u0648\u0627\u0644\u0630\u0631\u0629 \u0627\u0644\u062d\u0645\u0631\u0627\u0621 \u0641\u064a \u062e\u0637\u0623 \u0627\u0644\u062a\u0631\u0627\u0635 \u0623\u0648 \u062e\u0637\u0623 \u0627\u0644\u062a\u0648\u0623\u0645.<\/div>\n<div>\u0627\u0644\u0634\u0643\u0644 4 (\u0623) \u0645\u0646\u0638\u0631 \u0639\u0644\u0648\u064a \u0644\u0630\u0631\u0627\u062a Cu \u0648 Ag \u0639\u0644\u0649 \u0637\u0648\u0644 \u0627\u0644\u0648\u0627\u062c\u0647\u0629: (ai) \u0648\u0627\u062c\u0647\u0629 COC \u060c (a.ii) \u0648\u0627\u062c\u0647\u0629 TO \u060c (\u0628) \u0645\u0646\u0638\u0631 \u062c\u0627\u0646\u0628\u064a \u0639\u0644\u0649 \u0637\u0648\u0644 X = &lt;011&gt; \u0627\u0644\u0627\u062a\u062c\u0627\u0647: (bi) \u0641\u064a COC \u0641\u064a \u0627\u0644\u0648\u0627\u062c\u0647\u0629 \u0648\u0627\u0644\u062d\u0627\u0644\u0629 \u060c \u062a\u062a\u0646\u0627\u0648\u0628 \u0627\u0644\u0645\u0646\u0637\u0642\u0629 \u0627\u0644\u0645\u062a\u0645\u0627\u0633\u0643\u0629 \u0645\u0639 \u0645\u0646\u0637\u0642\u0629 \u062e\u0637\u0623 \u0627\u0644\u062a\u0631\u0627\u0635 \u0627\u0644\u0645\u062a\u0623\u0635\u0644 (\u0628) \u060c (\u0628) \u0648\u0627\u062c\u0647\u0629 TO \u060c \u0648\u0645\u0646\u0637\u0642\u0629 \u0627\u0644\u0639\u064a\u0628 \u0627\u0644\u0645\u0632\u062f\u0648\u062c \u0645\u0648\u062c\u0648\u062f\u0629 \u0628\u0627\u0633\u062a\u0645\u0631\u0627\u0631 \u0641\u064a \u0637\u0628\u0642\u0629 \u0627\u0644\u0646\u062d\u0627\u0633 \u0648\u0637\u0628\u0642\u0629 Ag.<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_7a2a95fc3906427da3e13ec80a070edcmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u064a\u0648\u0636\u062d \u0627\u0644\u0634\u0643\u0644 5 \u0645\u0646\u062d\u0646\u0649 \u0627\u0644\u0625\u062c\u0647\u0627\u062f \u0648\u0627\u0644\u0627\u0646\u0641\u0639\u0627\u0644 \u0648\u0627\u0644\u0646\u0633\u0628\u0629 \u0627\u0644\u0630\u0631\u064a\u0629 \u0644\u0644\u062a\u0648\u0627\u0626\u0645 \u0643\u062f\u0627\u0644\u0629 \u0644\u0644\u0633\u0644\u0627\u0644\u0629. \u0645\u0646 \u062e\u0644\u0627\u0644 \u0627\u0644\u062a\u062d\u0644\u064a\u0644 \u060c \u0648\u062c\u062f\u0648\u0627 \u0623\u0646 \u0627\u0644\u0648\u0627\u062c\u0647\u0629 \u064a\u0645\u0643\u0646 \u0623\u0646 \u062a\u062d\u0641\u0632 \u0628\u0634\u0643\u0644 \u0645\u0628\u0627\u0634\u0631 \u0623\u0648 \u063a\u064a\u0631 \u0645\u0628\u0627\u0634\u0631 \u062e\u0644\u0639 \u0627\u0644\u062a\u0648\u0627\u0626\u0645 \u0645\u0646 \u062e\u0644\u0627\u0644 \u062e\u0644\u0639 Lomer \u060c \u0648\u0643\u064a\u0641 \u062a\u0624\u062b\u0631 \u0628\u0646\u064a\u0629 \u0627\u0644\u0648\u0627\u062c\u0647\u0629 \u063a\u064a\u0631 \u0627\u0644\u0645\u062a\u062c\u0627\u0646\u0633\u0629 \u0639\u0644\u0649 \u0627\u0644\u062e\u0637\u0648\u0627\u062a \u0627\u0644\u0645\u062e\u062a\u0644\u0641\u0629 \u0644\u0639\u0645\u0644\u064a\u0629 \u0627\u0644\u062a\u0648\u0623\u0645\u0629 \u0627\u0644\u0645\u064a\u0643\u0627\u0646\u064a\u0643\u064a\u0629 \u060c \u0648\u0628\u0627\u0644\u062a\u0627\u0644\u064a \u062a\u0624\u062b\u0631 \u0639\u0644\u0649 \u062a\u0643\u0648\u064a\u0646 \u0627\u0644\u062a\u0646\u062a\u0627\u0644\u0648\u0645 \u0641\u064a Cu \/ Ag \u0630\u0627\u062a \u0627\u0644\u0628\u0646\u064a\u0629 \u0627\u0644\u0646\u0627\u0646\u0648\u064a\u0629. \u062d\u062c\u0645 \u0627\u0644\u0643\u0631\u064a\u0633\u062a\u0627\u0644. \u062a\u0648\u0641\u0631 \u0637\u0631\u064a\u0642\u0629 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system through periodic boundary conditions to avoid edge effects that do not exist in practice. In principle, the theoretical study of any molecular system requires the solution of the time-dependent Schr\u00f6dinger equation. However,&#8230;<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[79],"tags":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/posts\/1729"}],"collection":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/comments?post=1729"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/posts\/1729\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/media?parent=1729"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/categories?post=1729"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/tags?post=1729"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}