{"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\/vi\/tips-the-basic-principles-and-applications-of-molecular-dynamics\/","title":{"rendered":"L\u1eddi khuy\u00ean: C\u00e1c nguy\u00ean t\u1eafc c\u01a1 b\u1ea3n v\u00e0 \u1ee9ng d\u1ee5ng c\u1ee7a \u0111\u1ed9ng l\u1ef1c ph\u00e2n t\u1eed"},"content":{"rendered":"
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\u0110\u1ec3 h\u1ec7 m\u00f4 ph\u1ecfng hi\u1ec3n vi ph\u1ea3n \u00e1nh \u0111\u01b0\u1ee3c c\u00e1c hi\u1ec7n t\u01b0\u1ee3ng th\u1ef1c nghi\u1ec7m v\u0129 m\u00f4, c\u1ea7n ph\u1ea3i t\u00e1i t\u1ea1o \u0111\u1ecbnh k\u1ef3 h\u1ec7 \u0111\u1ed1i t\u01b0\u1ee3ng m\u00f4 ph\u1ecfng th\u00f4ng qua c\u00e1c \u0111i\u1ec1u ki\u1ec7n bi\u00ean tu\u1ea7n ho\u00e0n \u0111\u1ec3 tr\u00e1nh c\u00e1c hi\u1ec7u \u1ee9ng c\u1ea1nh kh\u00f4ng t\u1ed3n t\u1ea1i trong th\u1ef1c t\u1ebf. V\u1ec1 nguy\u00ean t\u1eafc, vi\u1ec7c nghi\u00ean c\u1ee9u l\u00fd thuy\u1ebft c\u1ee7a b\u1ea5t k\u1ef3 h\u1ec7 ph\u00e2n t\u1eed n\u00e0o \u0111\u1ec1u c\u1ea7n \u0111\u1ebfn l\u1eddi gi\u1ea3i c\u1ee7a ph\u01b0\u01a1ng tr\u00ecnh Schr\u00f6dinger ph\u1ee5 thu\u1ed9c th\u1eddi gian. Tuy nhi\u00ean, trong th\u1ef1c t\u1ebf, ng\u01b0\u1eddi ta ch\u00fa \u00fd nhi\u1ec1u h\u01a1n \u0111\u1ebfn qu\u1ef9 \u0111\u1ea1o c\u1ee7a h\u1ea1t nh\u00e2n. M\u1ed9t qu\u1ef9 \u0111\u1ea1o nh\u01b0 v\u1eady c\u00f3 th\u1ec3 \u0111\u1ea1t \u0111\u01b0\u1ee3c b\u1eb1ng c\u00e1ch gi\u1ea3i ph\u01b0\u01a1ng tr\u00ecnh c\u01a1 h\u1ecdc c\u1ed5 \u0111i\u1ec3n c\u1ee7a chuy\u1ec3n \u0111\u1ed9ng b\u1eb1ng c\u00e1ch s\u1eed d\u1ee5ng ph\u00e9p g\u1ea7n \u0111\u00fang Born-Oppenheimer. Alder v\u00e0 Wainwright \u0111\u00e3 n\u00f3i r\u1eb1ng c\u00e1c th\u00ed nghi\u1ec7m m\u00f4 ph\u1ecfng tr\u00ean m\u00e1y t\u00ednh s\u1ebd tr\u1edf th\u00e0nh c\u1ea7u n\u1ed1i quan tr\u1ecdng k\u1ebft n\u1ed1i c\u00e1c hi\u1ec7n t\u01b0\u1ee3ng th\u00ed nghi\u1ec7m v\u0129 m\u00f4 v\u00e0 b\u1ea3n ch\u1ea5t vi m\u00f4. Sau 10 n\u0103m th\u1ef1c hi\u1ec7n c\u00e1c th\u00ed nghi\u1ec7m m\u00f4 ph\u1ecfng \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed \u0111\u1ea7u ti\u00ean c\u1ee7a h\u1ecd, nh\u00e0 v\u1eadt l\u00fd ng\u01b0\u1eddi Ph\u00e1p Verlet \u0111\u00e3 \u0111\u1ec1 xu\u1ea5t m\u1ed9t thu\u1eadt to\u00e1n t\u00edch ph\u00e2n cho c\u00e1c ph\u01b0\u01a1ng tr\u00ecnh chuy\u1ec3n \u0111\u1ed9ng c\u1ee7a Newton. \u0110\u1ed3ng th\u1eddi, m\u1ed9t b\u1ed9 thu\u1eadt to\u00e1n kh\u00e1c \u0111\u1ec3 t\u1ea1o v\u00e0 ghi l\u1ea1i c\u00e1c c\u1eb7p nguy\u00ean t\u1eed l\u00e2n c\u1eadn \u0111\u01b0\u1ee3c \u0111\u1ec1 xu\u1ea5t, gi\u00fap \u0111\u01a1n gi\u1ea3n h\u00f3a \u0111\u00e1ng k\u1ec3 vi\u1ec7c t\u00ednh to\u00e1n t\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c nguy\u00ean t\u1eed. Hai thu\u1eadt to\u00e1n n\u00e0y v\u1eabn \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng r\u1ed9ng r\u00e3i trong th\u1ef1c t\u1ebf \u1edf m\u1ed9t s\u1ed1 bi\u1ebfn th\u1ec3 [1, 2].<\/div>\n
M\u1ed9t lo\u1ea1t c\u00e1c ph\u01b0\u01a1ng ph\u00e1p m\u00f4 ph\u1ecfng c\u1ea5p \u0111\u1ed9 nguy\u00ean t\u1eed \u0111\u00e3 \u0111\u01b0\u1ee3c ph\u00e1t tri\u1ec3n trong v\u00e0i th\u1eadp k\u1ef7 qua, bao g\u1ed3m t\u0129nh m\u1ea1ng tinh th\u1ec3, \u0111\u1ed9ng l\u1ef1c h\u1ecdc m\u1ea1ng tinh th\u1ec3, Monte Carlo v\u00e0 \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed. Trong s\u1ed1 \u0111\u00f3, \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed \u0111\u1eb7c bi\u1ec7t th\u00edch h\u1ee3p cho vi\u1ec7c nghi\u00ean c\u1ee9u bi\u1ebfn d\u1ea1ng d\u1ebbo. N\u00f3 nghi\u00ean c\u1ee9u h\u00e0nh vi th\u1eddi gian th\u1ef1c c\u1ee7a qu\u00e1 tr\u00ecnh bi\u1ebfn d\u1ea1ng th\u00f4ng qua l\u1eddi gi\u1ea3i c\u1ee7a ph\u01b0\u01a1ng tr\u00ecnh Newton v\u1ec1 h\u1ec7 t\u01b0\u01a1ng t\u00e1c nguy\u00ean t\u1eed c\u1ee7a m\u1ed9t s\u1ed1 h\u00e0m th\u1ebf t\u01b0\u01a1ng t\u00e1c li\u00ean nguy\u00ean t\u1eed x\u00e1c \u0111\u1ecbnh, v\u00e0 bao g\u1ed3m s\u1ef1 kh\u00f4ng \u0111\u01a1n gi\u1ea3n h\u00f3a c\u1ee7a m\u1ea1ng tinh th\u1ec3. S\u1ef1 h\u00e0i h\u00f2a, s\u1ef1 kh\u00f4ng \u0111\u1ed3ng \u0111\u1ec1u v\u1ec1 \u0111\u1ed9 cao c\u1ee7a \u1ee9ng su\u1ea5t b\u00ean trong v\u00e0 ph\u1ea3n \u1ee9ng nh\u1ea5t th\u1eddi c\u1ee7a h\u1ec7 th\u1ed1ng.<\/div>\n
\u0110\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed ch\u1ee7 y\u1ebfu d\u1ef1a v\u00e0o c\u01a1 h\u1ecdc Newton \u0111\u1ec3 m\u00f4 ph\u1ecfng chuy\u1ec3n \u0111\u1ed9ng c\u1ee7a h\u1ec7 ph\u00e2n t\u1eed \u0111\u1ec3 l\u1ea5y m\u1eabu t\u1eeb c\u00e1c h\u1ec7 g\u1ed3m c\u00e1c tr\u1ea1ng th\u00e1i kh\u00e1c nhau c\u1ee7a h\u1ec7 ph\u00e2n t\u1eed, t\u1eeb \u0111\u00f3 t\u00ednh to\u00e1n c\u1ea5u h\u00ecnh t\u00edch ph\u00e2n c\u1ee7a h\u1ec7, v\u00e0 ti\u1ebfp t\u1ee5c t\u00ednh to\u00e1n h\u1ec7 th\u1ed1ng d\u1ef1a tr\u00ean k\u1ebft qu\u1ea3 c\u1ee7a c\u1ea5u h\u00ecnh t\u00edch ph\u00e2n. C\u00e1c \u0111\u1ea1i l\u01b0\u1ee3ng nhi\u1ec7t \u0111\u1ed9ng v\u00e0 c\u00e1c t\u00ednh ch\u1ea5t v\u0129 m\u00f4 kh\u00e1c. N\u00f3 gi\u1ea3i quy\u1ebft ph\u01b0\u01a1ng tr\u00ecnh chuy\u1ec3n \u0111\u1ed9ng c\u1ee7a m\u1ed9t h\u1ec7 th\u1ed1ng \u0111a v\u1eadt bao g\u1ed3m h\u1ea1t nh\u00e2n v\u00e0 electron. N\u00f3 l\u00e0 m\u1ed9t ph\u01b0\u01a1ng ph\u00e1p t\u00ednh to\u00e1n c\u00f3 th\u1ec3 gi\u1ea3i quy\u1ebft v\u1ea5n \u0111\u1ec1 \u0111\u1ed9ng l\u1ef1c h\u1ecdc h\u1ec7 th\u1ed1ng c\u1ee7a m\u1ed9t s\u1ed1 l\u01b0\u1ee3ng l\u1edbn c\u00e1c th\u00e0nh ph\u1ea7n nguy\u00ean t\u1eed. N\u00f3 kh\u00f4ng ch\u1ec9 c\u00f3 th\u1ec3 m\u00f4 ph\u1ecfng tr\u1ef1c ti\u1ebfp c\u00e1c \u0111\u1eb7c \u0111i\u1ec3m ti\u1ebfn h\u00f3a v\u0129 m\u00f4 c\u1ee7a m\u1ed9t ch\u1ea5t m\u00e0 c\u00f2n c\u00f3 th\u1ec3 th\u1ed1ng nh\u1ea5t v\u1edbi c\u00e1c k\u1ebft qu\u1ea3 th\u1eed nghi\u1ec7m. C\u00e1c ph\u00e9p t\u00ednh t\u01b0\u01a1ng t\u1ef1 c\u0169ng c\u00f3 th\u1ec3 cung c\u1ea5p h\u00ecnh \u1ea3nh r\u00f5 r\u00e0ng v\u1ec1 c\u1ea5u tr\u00fac vi m\u00f4, chuy\u1ec3n \u0111\u1ed9ng c\u1ee7a h\u1ea1t v\u00e0 m\u1ed1i quan h\u1ec7 c\u1ee7a ch\u00fang v\u1edbi c\u00e1c \u0111\u1eb7c t\u00ednh v\u0129 m\u00f4, h\u1ed7 tr\u1ee3 k\u1ef9 thu\u1eadt m\u1ea1nh m\u1ebd cho vi\u1ec7c ph\u00e1t tri\u1ec3n c\u00e1c l\u00fd thuy\u1ebft v\u00e0 kh\u00e1i ni\u1ec7m m\u1edbi.<\/div>\n
\u0110\u1ed1i t\u01b0\u1ee3ng c\u1ee7a \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed l\u00e0 m\u1ed9t h\u1ec7 th\u1ed1ng h\u1ea1t. T\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c nguy\u00ean t\u1eed trong h\u1ec7 \u0111\u01b0\u1ee3c m\u00f4 t\u1ea3 b\u1eb1ng h\u00e0m th\u1ebf. Do \u0111\u00f3, vi\u1ec7c l\u1ef1a ch\u1ecdn ch\u00ednh x\u00e1c lo\u1ea1i h\u00e0m ti\u1ec1m n\u0103ng v\u00e0 c\u00e1c tham s\u1ed1 c\u1ee7a n\u00f3 \u0111\u00f3ng m\u1ed9t vai tr\u00f2 quan tr\u1ecdng trong k\u1ebft qu\u1ea3 m\u00f4 ph\u1ecfng. Trong h\u1ea7u h\u1ebft c\u00e1c tr\u01b0\u1eddng h\u1ee3p, h\u00e0m th\u1ebf n\u0103ng \u0111\u01a1n gi\u1ea3n h\u00f3a vi\u1ec7c m\u00f4 t\u1ea3 bi\u1ebfn d\u1ea1ng h\u00ecnh h\u1ecdc c\u1ee7a ph\u00e2n t\u1eed \u0111\u1ebfn m\u1ee9c ch\u1ec9 s\u1eed d\u1ee5ng thu\u1eadt ng\u1eef \u0111i\u1ec1u h\u00f2a \u0111\u01a1n gi\u1ea3n v\u00e0 h\u00e0m l\u01b0\u1ee3ng gi\u00e1c; thay v\u00ec t\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c nguy\u00ean t\u1eed li\u00ean k\u1ebft, ch\u1ec9 c\u00f3 t\u01b0\u01a1ng t\u00e1c Coulomb v\u00e0 th\u1ebf Lennard-Jones \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng. K\u1ebft h\u1ee3p \u0111\u1ec3 m\u00f4 t\u1ea3. Trong s\u1ed1 \u0111\u00f3, m\u00f4 t\u1ea3 l\u1ef1c t\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c nguy\u00ean t\u1eed th\u01b0\u1eddng l\u00e0 th\u1ef1c nghi\u1ec7m ho\u1eb7c b\u00e1n th\u1ef1c nghi\u1ec7m, c\u00f3 th\u1ec3 n\u00e2ng cao hi\u1ec7u qu\u1ea3 t\u00ednh to\u00e1n, nh\u01b0ng kh\u00f4ng th\u1ec3 b\u1ed9c l\u1ed9 h\u1ebft t\u00ednh ch\u1ea5t \u0111a th\u1ec3 c\u1ee7a li\u00ean k\u1ebft electron, \u0111\u1eb7c bi\u1ec7t l\u00e0 s\u1ef1 ph\u1ee9c t\u1ea1p li\u00ean quan \u0111\u1ebfn c\u1ea5u tr\u00fac v\u00e0 h\u00f3a h\u1ecdc c\u1ee7a n\u00f3 trong v\u00f9ng l\u00e2n c\u1eadn c\u1ee7a c\u00e1c khuy\u1ebft t\u1eadt. H\u00e0m bi\u1ebfn ph\u00e2n t\u1ef1 nh\u1ea5t qu\u00e1n. Ch\u1ee9c n\u0103ng ti\u1ec1m n\u0103ng EAM (M\u00f4 h\u00ecnh nguy\u00ean t\u1eed nh\u00fang) c\u1ee7a Daw v\u00e0 Baskws k\u1ebft h\u1ee3p c\u00e1c \u0111\u1eb7c t\u00ednh \u0111a th\u1ec3 c\u1ee7a li\u00ean k\u1ebft \u0111i\u1ec7n t\u1eed \u1edf m\u1ed9t m\u1ee9c \u0111\u1ed9 n\u00e0o \u0111\u00f3.<\/div>\n
\u0110\u1ed9 tin c\u1eady c\u1ee7a h\u00e0m th\u1ebf ph\u1ee5 thu\u1ed9c ch\u1ee7 y\u1ebfu v\u00e0o \u0111\u1ed9 ch\u00ednh x\u00e1c c\u1ee7a c\u00e1c tham s\u1ed1 tr\u01b0\u1eddng l\u1ef1c v\u00e0 c\u00e1c tham s\u1ed1 tr\u01b0\u1eddng l\u1ef1c c\u00f3 th\u1ec3 thu \u0111\u01b0\u1ee3c b\u1eb1ng c\u00e1ch ph\u00f9 h\u1ee3p v\u1edbi d\u1eef li\u1ec7u quan s\u00e1t th\u1ef1c nghi\u1ec7m v\u00e0 d\u1eef li\u1ec7u ab ban \u0111\u1ea7u c\u01a1 h\u1ecdc l\u01b0\u1ee3ng t\u1eed. Hi\u1ec7n nay, tr\u01b0\u1eddng l\u1ef1c ph\u00e2n t\u1eed \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng r\u1ed9ng r\u00e3i nh\u1ea5t trong m\u00f4 ph\u1ecfng c\u00e1c h\u1ec7 \u0111\u1ea1i ph\u00e2n t\u1eed sinh h\u1ecdc l\u00e0 tr\u01b0\u1eddng l\u1ef1c CHARMM v\u00e0 tr\u01b0\u1eddng l\u1ef1c AMBER, l\u00e0 tr\u01b0\u1eddng l\u1ef1c ph\u00e2n t\u1eed \u0111\u1ec3 nghi\u00ean c\u1ee9u ban \u0111\u1ea7u c\u00e1c \u0111\u1ea1i ph\u00e2n t\u1eed sinh h\u1ecdc. C\u00e1c th\u00f4ng s\u1ed1 tr\u01b0\u1eddng l\u1ef1c hi\u1ec7n t\u1ea1i v\u1eabn \u0111ang \u0111\u01b0\u1ee3c t\u1ed1i \u01b0u h\u00f3a li\u00ean t\u1ee5c v\u00e0 c\u00e1c lo\u1ea1i ph\u00e2n t\u1eed \u0111\u01b0\u1ee3c bao ph\u1ee7 c\u0169ng \u0111ang m\u1edf r\u1ed9ng. M\u00f4 h\u00ecnh h\u1ea1t th\u00f4 ng\u00e0y c\u00e0ng \u0111\u01b0\u1ee3c ch\u00fa \u00fd nhi\u1ec1u h\u01a1n trong nghi\u00ean c\u1ee9u l\u00fd sinh t\u00ednh to\u00e1n, v\u00ec c\u00e1c h\u1ea1t th\u00f4 \u0111\u01b0\u1ee3c x\u00e1c \u0111\u1ecbnh trong m\u00f4 h\u00ecnh n\u00e0y, t\u01b0\u01a1ng \u1ee9ng v\u1edbi m\u1ed9t s\u1ed1 nguy\u00ean t\u1eed ho\u1eb7c nh\u00f3m nguy\u00ean t\u1eed ho\u1eb7c th\u1eadm ch\u00ed ph\u00e2n t\u1eed trong m\u00f4 h\u00ecnh to\u00e0n nguy\u00ean t\u1eed. S\u1ed1 l\u01b0\u1ee3ng c\u00e1c h\u1ea1t trong h\u1ec7 th\u1ed1ng \u0111\u01b0\u1ee3c gi\u1ea3m xu\u1ed1ng, do \u0111\u00f3 quy m\u00f4 th\u1eddi gian v\u00e0 kh\u00f4ng gian c\u1ee7a m\u00f4 ph\u1ecfng c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c c\u1ea3i thi\u1ec7n \u0111\u00e1ng k\u1ec3, nh\u01b0ng c\u00e1c chi ti\u1ebft nguy\u00ean t\u1eed c\u0169ng s\u1ebd b\u1ecb m\u1ea5t. M\u00f4 ph\u1ecfng \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed d\u1ef1a tr\u00ean m\u00f4 h\u00ecnh n\u00e0y th\u00edch h\u1ee3p \u0111\u1ec3 nghi\u00ean c\u1ee9u c\u00e1c hi\u1ec7n t\u01b0\u1ee3ng sinh h\u1ecdc ch\u1eadm ho\u1eb7c c\u00e1c hi\u1ec7n t\u01b0\u1ee3ng sinh h\u1ecdc ph\u1ee5 thu\u1ed9c v\u00e0o c\u00e1c t\u1eadp h\u1ee3p l\u1edbn.<\/div>\n
Nguy\u00ean t\u1eafc c\u01a1 b\u1ea3n c\u1ee7a vi\u1ec7c thi\u1ebft k\u1ebf tr\u01b0\u1eddng l\u1ef1c c\u01a1 b\u1ea3n l\u00e0 gi\u1ea3m thi\u1ec3u t\u1ed5ng n\u0103ng l\u01b0\u1ee3ng t\u00ednh to\u00e1n trong m\u1ed9t b\u01b0\u1edbc th\u1eddi gian \u0111\u1ec3 t\u1ed1i \u0111a h\u00f3a quy m\u00f4 m\u00f4 ph\u1ecfng. \u0110i\u1ec1u n\u00e0y \u0111\u1eb7c bi\u1ec7t quan tr\u1ecdng \u0111\u1ed1i v\u1edbi tr\u01b0\u1eddng l\u1ef1c nguy\u00ean t\u1eed \u0111\u1ea7y \u0111\u1ee7, ngay c\u1ea3 \u0111\u1ed1i v\u1edbi c\u00e1i g\u1ecdi l\u00e0 m\u00f4 h\u00ecnh h\u1ea1t th\u00f4. \u0110\u1eb7c bi\u1ec7t, nguy\u00ean t\u1eafc n\u00e0y c\u1ef1c k\u1ef3 quan tr\u1ecdng n\u1ebfu b\u1ea1n mu\u1ed1n m\u00f4 ph\u1ecfng quy m\u00f4 th\u1eddi gian micro gi\u00e2y ho\u1eb7c th\u1eadm ch\u00ed mili gi\u00e2y.<\/div>\n
H\u00ecnh 1 cho th\u1ea5y m\u1ed1i quan h\u1ec7 ngh\u1ecbch \u0111\u1ea3o gi\u1eefa c\u00e1c chi\u1ec1u th\u1eddi gian v\u00e0 kh\u00f4ng gian c\u1ee7a \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed, t\u1eeb tr\u00e1i sang ph\u1ea3i trong h\u00ecnh: (1) n\u01b0\u1edbc, th\u00e0nh ph\u1ea7n c\u01a1 b\u1ea3n c\u1ee7a t\u1ebf b\u00e0o; (2) ch\u1ea5t \u1ee9c ch\u1ebf trypsin \u1edf b\u00f2, m\u1ed9t lo\u1ea1i enzyme, "C\u00f3 th\u1ec3 ki\u1ec3m tra h\u00e0nh vi th\u1edf tr\u00ean thang th\u1eddi gian mili gi\u00e2y; (3) ribosome, m\u1ed9t thi\u1ebft b\u1ecb sinh h\u1ecdc ph\u1ee9c t\u1ea1p c\u00f3 th\u1ec3 gi\u1ea3i m\u00e3 th\u00f4ng tin di truy\u1ec1n v\u00e0 t\u1ea1o ra protein; (4) c\u00e1c m\u1ea3nh m\u00e0ng quang h\u1ee3p c\u1ee7a vi khu\u1ea9n m\u00e0u t\u00edm, v\u1edbi 25 tri\u1ec7u nguy\u00ean t\u1eed, H\u00ecnh v\u1ebd cho th\u1ea5y ph\u1ee9c h\u1ee3p thu \u00e1nh s\u00e1ng \u0111\u01b0\u1ee3c nh\u00fang trong l\u1edbp k\u00e9p phospholipid v\u00e0 trung t\u00e2m ph\u1ea3n \u1ee9ng quang h\u00f3a.<\/div>\n
H\u00ecnh 1 M\u1ed1i quan h\u1ec7 t\u1ef7 l\u1ec7 gi\u1eefa th\u1eddi gian v\u00e0 kh\u00f4ng gian c\u1ee7a \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed c\u1ed5 \u0111i\u1ec3n<\/div>\n

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V\u1edbi s\u1ef1 ph\u00e1t tri\u1ec3n nhanh ch\u00f3ng c\u1ee7a b\u1ed9 vi x\u1eed l\u00fd m\u00e1y t\u00ednh v\u00e0 s\u1ef1 ph\u00e1t tri\u1ec3n c\u1ee7a c\u00e1c ki\u1ebfn tr\u00fac t\u00ednh to\u00e1n song song \u1ed3 \u1ea1t, s\u1ef1 k\u1ebft h\u1ee3p c\u1ee7a c\u00e1c k\u1ef9 thu\u1eadt ki\u1ebfn tr\u00fac \u0111\u1ed9c quy\u1ec1n ho\u1eb7c song song \u1ed3 \u1ea1t v\u1edbi c\u00e1c ch\u01b0\u01a1ng tr\u00ecnh \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed c\u00f3 th\u1ec3 m\u1edf r\u1ed9ng, c\u00e1c m\u00f4 ph\u1ecfng m\u00e1y t\u00ednh c\u00f3 ph\u1ea1m vi t\u1eeb sai l\u1ec7ch \u0111\u1ebfn c\u01a1 ch\u1ebf bi\u1ebfn d\u1ea1ng d\u1ef1a tr\u00ean ranh gi\u1edbi h\u1ea1t. To\u00e0n b\u1ed9 ph\u1ea1m vi k\u00edch th\u01b0\u1edbc h\u1ea1t m\u1edf ra con \u0111\u01b0\u1eddng m\u1edbi \u0111\u1ec3 kh\u00e1m ph\u00e1 bi\u00ean gi\u1edbi nghi\u00ean c\u1ee9u c\u1ee7a c\u00e1c h\u1ec7 th\u1ed1ng v\u1eadt li\u1ec7u.<\/div>\n
V\u00ed d\u1ee5, William Gon\u00e7alves et al. \u0111\u00e3 s\u1eed d\u1ee5ng h\u00e0m th\u1ebf Wolf BKS (van Beest, Kramer v\u00e0 van Santen) \u0111\u1ec3 m\u00f4 t\u1ea3 s\u1ef1 t\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c nguy\u00ean t\u1eed, s\u1eed d\u1ee5ng b\u1ed9 m\u00f4 ph\u1ecfng song song nguy\u00ean t\u1eed \/ ph\u00e2n t\u1eed quy m\u00f4 l\u1edbn LAMMPS (Large-scale Atomic \/ Molecular Massently Parallel). Simulator) \u0111\u00e3 nghi\u00ean c\u1ee9u \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed v\u1ec1 \u0111\u1ed9 \u0111\u00e0n h\u1ed3i v\u00e0 s\u1ee9c m\u1ea1nh c\u1ee7a silica aerogel. H\u1ecd \u0111\u00e3 s\u1eed d\u1ee5ng thu\u1eadt to\u00e1n v\u1eadn t\u1ed1c-Verlet v\u00e0 b\u01b0\u1edbc th\u1eddi gian 1,0 fs, \u0111\u1ed3ng th\u1eddi s\u1eed d\u1ee5ng c\u00e1c \u0111i\u1ec1u ki\u1ec7n bi\u00ean tu\u1ea7n ho\u00e0n theo c\u1ea3 ba h\u01b0\u1edbng.<\/div>\n
H\u00ecnh 2 l\u00e0 gi\u1ea3n \u0111\u1ed3 3D c\u1ee7a m\u1ed9t m\u1eabu th\u1ec3 t\u00edch l\u1edbn \u0111\u01b0\u1ee3c m\u00f4 ph\u1ecfng g\u1ed3m h\u01a1n 7.000.000 nguy\u00ean t\u1eed, v\u00e0 ph\u1ea7n m\u1eabu d\u00e0y 20 nm v\u00e0 h\u00ecnh \u1ea3nh \u0111\u01b0\u1ee3c ph\u00f3ng to m\u1ed9t ph\u1ea7n (m\u00e0u xanh lam l\u00e0 nguy\u00ean t\u1eed oxy, m\u00e0u \u0111\u1ecf l\u00e0 nguy\u00ean t\u1eed silicon) v\u00e0 H\u00ecnh 3 (a ) l\u00e0 m\u1ed9t aerogel 803 nm 3. M\u1eabu \u0111\u00e3 \u0111\u01b0\u1ee3c th\u1eed \u0111\u1ed9 b\u1ec1n k\u00e9o m\u1ed9t tr\u1ee5c \u0111\u1ec3 thu \u0111\u01b0\u1ee3c \u0111\u01b0\u1eddng cong \u1ee9ng su\u1ea5t-bi\u1ebfn d\u1ea1ng 300 K, (bd) l\u00e0 h\u00ecnh \u1ea3nh \u0111\u1ee9t g\u00e3y d\u1ec5 u\u1ed1n \u0111i\u1ec3n h\u00ecnh, v\u00e0 (e) m\u1ed1i quan h\u1ec7 logarit gi\u1eefa \u0111\u1ed9 b\u1ec1n k\u00e9o v\u00e0 kh\u1ed1i l\u01b0\u1ee3ng m\u1eabu. H\u1ecd ph\u00e2n t\u00edch r\u1eb1ng \u0111\u1ec3 \u0111\u1ea3m b\u1ea3o \u0111\u00e1nh gi\u00e1 \u0111\u00fang c\u00e1c \u0111\u1eb7c t\u00ednh c\u01a1 h\u1ecdc nh\u01b0 \u0111\u1ed9 \u0111\u00e0n h\u1ed3i, k\u00edch th\u01b0\u1edbc c\u1ee7a m\u1eabu m\u00f4 ph\u1ecfng ph\u1ea3i nh\u1ecf nh\u1ea5t 8 l\u1ea7n k\u00edch th\u01b0\u1edbc l\u1ed7, trong khi silica aerogel c\u00f3 chi\u1ec1u cao b\u1ec1 m\u1eb7t d\u01b0\u01a1ng y\u00eau c\u1ea7u t\u1ef7 l\u1ec7 bi\u1ebfn d\u1ea1ng t\u01b0\u01a1ng \u0111\u1ed1i th\u1ea5p \u0111\u1ec3 \u0111\u1ea3m b\u1ea3o g\u1ea7n nh\u01b0 \u0111i\u1ec1u ki\u1ec7n t\u0129nh.<\/div>\n
H\u00ecnh 2 M\u1eabu silica aerogel m\u00f4 ph\u1ecfng (h\u01a1n b\u1ea3y tri\u1ec7u nguy\u00ean t\u1eed)<\/div>\n

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H\u00ecnh 3: \u0110\u01b0\u1eddng cong \u1ee9ng su\u1ea5t-bi\u1ebfn d\u1ea1ng (a), m\u1ed1i quan h\u1ec7 s\u1ee9c b\u1ec1n-th\u1ec3 t\u00edch (e) v\u00e0 h\u00ecnh \u1ea3nh \u0111\u1ee9t g\u00e3y (bd) c\u1ee7a th\u1eed nghi\u1ec7m k\u00e9o \u0111\u01a1n tr\u1ee5c<\/div>\n

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N\u00f3i chung, k\u00edch th\u01b0\u1edbc h\u1ea1t t\u1edbi h\u1ea1n dc l\u00e0 kho\u1ea3ng 20-30 nm, v\u00e0 bi\u1ebfn d\u1ea1ng l\u1edbn h\u01a1n \u0111\u1ed1i v\u1edbi k\u00edch th\u01b0\u1edbc h\u1ea1t (50-100 nm) ch\u1ee7 y\u1ebfu \u0111\u01b0\u1ee3c x\u00e1c \u0111\u1ecbnh b\u1edfi s\u1ef1 sai l\u1ec7ch; khi k\u00edch th\u01b0\u1edbc h\u1ea1t nh\u1ecf h\u01a1n 30 nm, n\u00f3 ch\u1ee7 y\u1ebfu b\u1ecb chi ph\u1ed1i b\u1edfi qu\u00e1 tr\u00ecnh bi\u1ebfn d\u1ea1ng GB, v\u00e0 k\u00edch th\u01b0\u1edbc h\u1ea1t b\u1ecb gi\u1ea3m. \u0110i\u1ec1u n\u00e0y d\u1eabn \u0111\u1ebfn gi\u1ea3m s\u1ee9c m\u1ea1nh v\u00e0 \u1ee9ng su\u1ea5t d\u00f2ng ch\u1ea3y, t\u1ee9c l\u00e0 "hi\u1ec7u \u1ee9ng ch\u1ed1ng Hall-Petch". Tuy nhi\u00ean, so s\u00e1nh s\u00e2u r\u1ed9ng gi\u1eefa c\u00e1c th\u1ebf n\u0103ng nhi\u1ec1u ng\u01b0\u1eddi v\u00e0 c\u1eb7p \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng \u0111\u1ec3 l\u1eadp m\u00f4 h\u00ecnh GB trong kim lo\u1ea1i fcc v\u00e0 bcc cho th\u1ea5y r\u1eb1ng c\u00f3 r\u1ea5t \u00edt s\u1ef1 kh\u00e1c bi\u1ec7t v\u1ec1 ch\u1ea5t trong h\u00e0nh vi \u0111\u01b0\u1ee3c d\u1ef1 \u0111o\u00e1n b\u1edfi c\u00e1c m\u00f4 t\u1ea3 l\u1ef1c kh\u00e1c nhau n\u00e0y, cho th\u1ea5y r\u1eb1ng hi\u1ec7u \u1ee9ng \u0111a ng\u01b0\u1eddi c\u00f3 th\u1ec3 kh\u00f4ng chi ph\u1ed1i h\u00e0nh vi GB.<\/div>\n
Bejaud, J. Durinck v\u00e0 c\u1ed9ng s\u1ef1. \u0111\u00e3 s\u1eed d\u1ee5ng m\u00f4 ph\u1ecfng \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed \u0111\u1ec3 nghi\u00ean c\u1ee9u s\u1ef1 t\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c c\u1eb7p song sinh d\u1ecb d\u1ea1ng v\u00e0 giao di\u1ec7n Cu \/ Ag c\u00f3 c\u1ea5u tr\u00fac nano, \u0111\u1ed3ng th\u1eddi ph\u00e2n t\u00edch \u1ea3nh h\u01b0\u1edfng c\u1ee7a c\u1ea5u tr\u00fac b\u1ec1 m\u1eb7t \u0111\u1ed1i v\u1edbi s\u1ef1 t\u1ea1o m\u1ea7m, m\u1edf r\u1ed9ng v\u00e0 d\u00e0y l\u00ean c\u1ee7a c\u00e1c c\u1eb7p song sinh, \u0111\u1ed3ng th\u1eddi gi\u1ea3i th\u00edch giao di\u1ec7n kh\u00f4ng ph\u00f9 h\u1ee3p. Vai tr\u00f2 c\u1ee7a l\u01b0\u1edbi l\u1ec7ch tr\u1ee5c. H\u00ecnh 4 cho th\u1ea5y l\u01b0\u1edbi ph\u00e2n b\u1ed1 m\u1ed9t ph\u1ea7n Shockley (\u0111\u01b0\u1ee3c \u0111\u00e1nh d\u1ea5u b\u1eb1ng c\u00e1c \u0111\u01b0\u1eddng m\u00e0u \u0111en), m\u00f4 h\u00ecnh tam gi\u00e1c (ph\u1ea7n m\u00e0u tr\u1eafng) v\u00e0 s\u1ef1 ph\u00e2n b\u1ed1 l\u1ed7i x\u1ebfp ch\u1ed3ng t\u1ea1i giao di\u1ec7n. Trong s\u1ed1 \u0111\u00f3, nguy\u00ean t\u1eed c\u00f3 m\u00e0u theo tham s\u1ed1 \u0111\u1ed1i x\u1ee9ng trung t\u00e2m, nguy\u00ean t\u1eed m\u00e0u xanh lam \u1edf trong m\u00f4i tr\u01b0\u1eddng FCC ho\u00e0n h\u1ea3o, v\u00e0 nguy\u00ean t\u1eed m\u00e0u \u0111\u1ecf n\u1eb1m trong l\u1ed7i x\u1ebfp ch\u1ed3ng ho\u1eb7c l\u1ed7i k\u1ebft \u0111\u00f4i.<\/div>\n
H\u00ecnh 4 (a) H\u00ecnh chi\u1ebfu t\u1eeb tr\u00ean c\u1ee7a c\u00e1c nguy\u00ean t\u1eed Cu v\u00e0 Ag d\u1ecdc theo m\u1eb7t ph\u00e2n c\u00e1ch: (ai) m\u1eb7t ph\u00e2n c\u00e1ch COC, (a.ii) m\u1eb7t ph\u00e2n c\u00e1ch TO, (b) m\u1eb7t b\u00ean d\u1ecdc theo h\u01b0\u1edbng X = <011>: (bi) trong COC Trong giao di\u1ec7n v\u00e0 tr\u01b0\u1eddng h\u1ee3p, v\u00f9ng k\u1ebft h\u1ee3p xen k\u1ebd v\u1edbi v\u00f9ng \u0111\u1ee9t g\u00e3y x\u1ebfp ch\u1ed3ng (ISF) v\u1ed1n c\u00f3, (b.ii) giao di\u1ec7n TO, v\u00e0 v\u00f9ng khuy\u1ebft t\u1eadt k\u00e9p li\u00ean t\u1ee5c t\u1ed3n t\u1ea1i trong l\u1edbp Cu v\u00e0 l\u1edbp Ag.<\/div>\n

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H\u00ecnh 5 cho th\u1ea5y \u0111\u01b0\u1eddng cong \u1ee9ng su\u1ea5t-bi\u1ebfn d\u1ea1ng v\u00e0 t\u1ef7 l\u1ec7 nguy\u00ean t\u1eed c\u1ee7a c\u00e1c c\u1eb7p song sinh l\u00e0 m\u1ed9t h\u00e0m c\u1ee7a bi\u1ebfn d\u1ea1ng. Th\u00f4ng qua ph\u00e2n t\u00edch, h\u1ecd ph\u00e1t hi\u1ec7n ra r\u1eb1ng giao di\u1ec7n c\u00f3 th\u1ec3 tr\u1ef1c ti\u1ebfp ho\u1eb7c gi\u00e1n ti\u1ebfp t\u1ea1o ra s\u1ef1 ph\u00e2n chia \u0111\u00f4i th\u00f4ng qua s\u1ef1 chuy\u1ec3n v\u1ecb Lomer, v\u00e0 c\u1ea5u tr\u00fac giao di\u1ec7n kh\u00f4ng \u0111\u1ed3ng nh\u1ea5t \u1ea3nh h\u01b0\u1edfng nh\u01b0 th\u1ebf n\u00e0o \u0111\u1ebfn c\u00e1c b\u01b0\u1edbc kh\u00e1c nhau c\u1ee7a qu\u00e1 tr\u00ecnh k\u1ebft \u0111\u00f4i c\u01a1 h\u1ecdc, do \u0111\u00f3 \u1ea3nh h\u01b0\u1edfng \u0111\u1ebfn s\u1ef1 h\u00ecnh th\u00e0nh tantali trong Cu \/ Ag c\u00f3 c\u1ea5u tr\u00fac nano. K\u00edch th\u01b0\u1edbc c\u1ee7a tinh th\u1ec3. Ph\u01b0\u01a1ng ph\u00e1p quy m\u00f4 nguy\u00ean t\u1eed n\u00e0y cung c\u1ea5p m\u1ed9t s\u1ed1 c\u01a1 s\u1edf l\u00fd thuy\u1ebft h\u1eefu \u00edch cho qu\u00e1 tr\u00ecnh k\u1ebft \u0111\u00f4i c\u01a1 h\u1ecdc trong v\u1eadt li\u1ec7u t\u1ed5ng h\u1ee3p k\u00edch th\u01b0\u1edbc nano.<\/div>\n
H\u00ecnh 5 (a) \u0111\u01b0\u1eddng cong \u1ee9ng su\u1ea5t-bi\u1ebfn d\u1ea1ng, (b) t\u1ef7 l\u1ec7 nguy\u00ean t\u1eed c\u1ee7a c\u00e1c c\u1eb7p song sinh nh\u01b0 m\u1ed9t h\u00e0m c\u1ee7a bi\u1ebfn d\u1ea1ng<\/div>\n

\"\"<\/p>\n

Thi\u1ebft k\u1ebf v\u1eadt li\u1ec7u nhi\u1ec1u l\u1edbp \u0111\u1ec3 \u0111i\u1ec1u ch\u1ec9nh c\u00e1c \u0111\u1eb7c t\u00ednh c\u01a1 h\u1ecdc l\u00e0 m\u1ed9t ch\u1ee7 \u0111\u1ec1 n\u00f3ng trong khi ki\u1ec3m so\u00e1t c\u01a1 ch\u1ebf bi\u1ebfn d\u1ea1ng v\u00ec s\u1ef1 k\u1ebft \u0111\u00f4i cho ph\u00e9p k\u1ebft h\u1ee3p c\u00e1c \u0111\u1eb7c t\u00ednh c\u01a1 h\u1ecdc c\u1ee7a l\u1edbp nano v\u00e0 v\u1eadt li\u1ec7u tinh th\u1ec3 nano. V\u1ec1 v\u1ea5n \u0111\u1ec1 n\u00e0y, nghi\u00ean c\u1ee9u n\u00e0y cung c\u1ea5p ch\u00eca kh\u00f3a \u0111\u1ec3 hi\u1ec3u c\u01a1 ch\u1ebf c\u1ee7a t\u01b0\u01a1ng t\u00e1c giao di\u1ec7n k\u00e9p v\u00e0 h\u1ed7 tr\u1ee3 quan \u0111i\u1ec3m r\u1eb1ng giao di\u1ec7n d\u1ecb h\u01b0\u1edbng th\u00fac \u0111\u1ea9y k\u1ebft h\u1ee3p.<\/div>\n
\u0110\u1ed1i v\u1edbi v\u1eadt li\u1ec7u t\u1ed5ng h\u1ee3p ph\u00e2n l\u1edbp quy m\u00f4 si\u00eau m\u1ecbn ch\u1ee9a c\u00e1c kim lo\u1ea1i c\u1ea5u tr\u00fac hcp \u0111\u1ed1i x\u1ee9ng th\u1ea5p, m\u1ed9t s\u1ed1 l\u01b0\u1ee3ng l\u1edbn c\u00e1c m\u1eb7t kh\u00f4ng xen k\u1ebd c\u00f3 th\u1ec3 h\u1ea5p th\u1ee5 hi\u1ec7u qu\u1ea3 c\u00e1c khuy\u1ebft t\u1eadt nh\u01b0 ch\u1ed7 tr\u1ed1ng v\u00e0 c\u00e1c nguy\u00ean t\u1eed k\u1ebd g\u00e2y ra b\u1edfi chi\u1ebfu x\u1ea1 h\u1ea1t nh\u00e2n v\u00e0 b\u1ea3n th\u00e2n c\u00e1c kim lo\u1ea1i hcp c\u00f3 m\u1eadt \u0111\u1ed9, \u0111\u1ed9 b\u1ec1n ri\u00eang th\u1ea5p v\u00e0 trong nh\u1eefng n\u0103m g\u1ea7n \u0111\u00e2y , v\u1eadt li\u1ec7u \u0111a l\u1edbp l\u1ee5c gi\u00e1c bao g\u1ed3m Ti, Zr, Mg v\u00e0 c\u00e1c kim lo\u1ea1i kh\u00e1c \u0111\u00e3 b\u1eaft \u0111\u1ea7u thu h\u00fat s\u1ef1 ch\u00fa \u00fd c\u1ee7a m\u1ecdi ng\u01b0\u1eddi do \u0111\u1ed9 c\u1ee9ng ri\u00eang cao v\u00e0 d\u1eabn \u0111i\u1ec7n v\u00e0 nhi\u1ec7t t\u1ed1t. Tuy nhi\u00ean, so v\u1edbi c\u00e1c kim lo\u1ea1i fcc v\u00e0 bcc c\u00f3 t\u00ednh \u0111\u1ed1i x\u1ee9ng c\u1ea5u tr\u00fac tinh th\u1ec3 cao, kim lo\u1ea1i hcp c\u00f3 kh\u1ea3 n\u0103ng bi\u1ebfn d\u1ea1ng d\u1ebbo \u1edf nhi\u1ec7t \u0111\u1ed9 ph\u00f2ng k\u00e9m, \u0111i\u1ec1u n\u00e0y h\u1ea1n ch\u1ebf vi\u1ec7c s\u1eed d\u1ee5ng c\u00e1c v\u1eadt li\u1ec7u composite li\u00ean quan.<\/div>\n
Ngo\u00e0i \u0111\u1ed9 ph\u00e2n gi\u1ea3i kh\u00f4ng gian v\u00e0 th\u1eddi gian c\u1ee7a quy m\u00f4 nguy\u00ean t\u1eed, m\u00f4 ph\u1ecfng \u0111\u1ed9ng l\u1ef1c h\u1ecdc ph\u00e2n t\u1eed c\u00f3 th\u1ec3 m\u00f4 t\u1ea3 h\u00e0nh vi c\u1ee7a m\u00f4 h\u00ecnh tinh th\u1ec3 nano l\u00fd t\u01b0\u1edfng h\u00f3a \u0111\u1ea7y \u0111\u1ee7 \u0111\u1eb7c tr\u01b0ng, ch\u1eb3ng h\u1ea1n nh\u01b0 c\u1ea5u tr\u00fac giao di\u1ec7n, l\u1ef1c d\u1eabn \u0111\u1ed9ng v\u00e0 c\u01a1 ch\u1ebf nguy\u00ean t\u1eed; m\u1eb7t kh\u00e1c, n\u00f3 c\u00f3 th\u1ec3 \u1edf ranh gi\u1edbi v\u00e0 v\u1ecb tr\u00ed h\u1ea1t r\u1ea5t cao. H\u00e0nh vi bi\u1ebfn d\u1ea1ng d\u1ebbo l\u1edbn \u0111\u01b0\u1ee3c quan s\u00e1t \u1edf m\u1eadt \u0111\u1ed9 sai. V\u00ed d\u1ee5, c\u01a1 ch\u1ebf t\u1ea1o m\u1ea7m l\u1ec7ch v\u1ecb tr\u00ed, d\u1eadp t\u1eaft ranh gi\u1edbi h\u1ea1t, k\u1ebft \u0111\u00f4i c\u01a1 h\u1ecdc trong tinh th\u1ec3 nano Al, gi\u1ea3m k\u00edch th\u01b0\u1edbc h\u1ea1t t\u1eeb s\u1ef1 l\u1ec7ch h\u01b0\u1edbng sang c\u01a1 ch\u1ebf bi\u1ebfn d\u1ea1ng d\u1ef1a tr\u00ean ranh gi\u1edbi h\u1ea1t, quan s\u00e1t d\u1ea3i c\u1eaft v\u00e0 m\u1ed1i quan h\u1ec7 b\u1ec1 m\u1eb7t \u0111\u1ee9t g\u00e3y c\u1ee7a n\u00f3.<\/div>\n
Ngo\u00e0i ra, trong qu\u00e1 tr\u00ecnh \u1ee9ng d\u1ee5ng v\u00e0 nghi\u00ean c\u1ee9u th\u1ef1c t\u1ebf, m\u00f4 h\u00ecnh l\u00fd thuy\u1ebft cho c\u00e1c m\u00f4 t\u1ea3 v\u00e0 l\u1ef1a ch\u1ecdn v\u1ea5n \u0111\u1ec1 kh\u00e1c nhau, \u0111\u1ed9ng l\u1ef1c h\u1ecdc \u0111\u00e3 ph\u00e1t tri\u1ec3n r\u1ea5t nhi\u1ec1u nh\u00e1nh l\u00fd thuy\u1ebft, v\u00ed d\u1ee5 Jian Han, Spencer L. Thomas c\u1ee7a \u0110\u1ea1i h\u1ecdc Pennsylvania v\u00e0 nh\u1eefng ng\u01b0\u1eddi kh\u00e1c d\u1ef1a v\u00e0o s\u1ee9c m\u1ea1nh c\u1ee7a ranh gi\u1edbi M\u00f4 t\u1ea3 s\u1ef1 ng\u1eaft k\u1ebft n\u1ed1i t\u00f3m t\u1eaft kh\u00e1i ni\u1ec7m v\u1ec1 \u0111\u1ed9ng l\u1ef1c h\u1ecdc bi\u00ean h\u1ea1t c\u1ee7a v\u1eadt li\u1ec7u \u0111a tinh th\u1ec3, Zheng Ma et al. \u0111\u00e3 nghi\u00ean c\u1ee9u \u0111\u1ed9ng h\u1ecdc k\u1ebft t\u1ee7a c\u1ee7a FeCO3, c\u0169ng nh\u01b0 \u0111\u1ed9ng h\u1ecdc b\u1ec1 m\u1eb7t \/ b\u1ec1 m\u1eb7t ph\u00e2n c\u00e1ch.<\/div>\n<\/div>\n<\/div>\n

<\/p>","protected":false},"excerpt":{"rendered":"

In order for the microscopic simulation system to reflect the macroscopic experimental phenomena, it is necessary to periodically replicate the simulated object 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,…<\/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":[],"class_list":["post-1729","post","type-post","status-publish","format-standard","hentry","category-materials-weekly"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/posts\/1729","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/comments?post=1729"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/posts\/1729\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/media?parent=1729"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/categories?post=1729"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/tags?post=1729"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}