Structural and dynamic properties of SPC/E water
<p>I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed isobaric-isothermal simulations (1 bar) of 1185 wate...
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| Format: | Article |
| Language: | English |
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Papers in Physics
2010-02-01
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| Series: | Papers in Physics |
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| Online Access: | http://www.papersinphysics.org/index.php/papersinphysics/article/view/10/pdf10 |
| _version_ | 1819088974386298880 |
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| author | M. G. Campo |
| author_facet | M. G. Campo |
| author_sort | M. G. Campo |
| collection | DOAJ |
| description | <p>I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed isobaric-isothermal simulations (1 bar) of 1185 water molecules using the GROMACS package. I quantified the structural properties using the oxygen-oxygen radial distribution functions, order parameters, and the hydrogen bond distribution functions, whereas, to analyze the dynamic properties I studied the behavior of the history-dependent bond correlation functions and the non-Gaussian parameter $alpha_{2}(t)$ of the mean square displacement of water molecules. When the temperature decreases, the translational ($au$) and orientational ($Q$) order parameters are linearly correlated, and both increase indicating an increasing structural order in the systems. The probability of occurrence of four hydrogen bonds and $Q$ both have a reciprocal dependence with $T$, though the analysis of the hydrogen bond distributions permits to describe the changes in the dynamics and structure of water more reliably. Thus, an increase on the <em>caging</em> effect and the occurrence of long-time hydrogen bonds occur below $sim$ 293 K, in the range of temperatures in which predominates a four hydrogen bond structure in the system.</p><p><strong>Received:</strong> 13 July 2009, <strong>Revised:</strong> 29 December 2009, <strong>Accepted:</strong> 7 February 2010; <strong>Edited by:</strong> S. A. Cannas; <strong>Reviewed by:</strong> P. Netz, Inst. de Química, Univ. Federal do Rio Grande do Sul, Brazil; <strong>DOI:</strong> 10.4279/PIP.020001</p> |
| first_indexed | 2024-12-21T22:00:34Z |
| format | Article |
| id | doaj.art-80256ac5187344f39554fc94eb3d2259 |
| institution | Directory Open Access Journal |
| issn | 1852-4249 |
| language | English |
| last_indexed | 2024-12-21T22:00:34Z |
| publishDate | 2010-02-01 |
| publisher | Papers in Physics |
| record_format | Article |
| series | Papers in Physics |
| spelling | doaj.art-80256ac5187344f39554fc94eb3d22592022-12-21T18:48:51ZengPapers in PhysicsPapers in Physics1852-42492010-02-012002000110.4279/pip.020001Structural and dynamic properties of SPC/E waterM. G. Campo<p>I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed isobaric-isothermal simulations (1 bar) of 1185 water molecules using the GROMACS package. I quantified the structural properties using the oxygen-oxygen radial distribution functions, order parameters, and the hydrogen bond distribution functions, whereas, to analyze the dynamic properties I studied the behavior of the history-dependent bond correlation functions and the non-Gaussian parameter $alpha_{2}(t)$ of the mean square displacement of water molecules. When the temperature decreases, the translational ($au$) and orientational ($Q$) order parameters are linearly correlated, and both increase indicating an increasing structural order in the systems. The probability of occurrence of four hydrogen bonds and $Q$ both have a reciprocal dependence with $T$, though the analysis of the hydrogen bond distributions permits to describe the changes in the dynamics and structure of water more reliably. Thus, an increase on the <em>caging</em> effect and the occurrence of long-time hydrogen bonds occur below $sim$ 293 K, in the range of temperatures in which predominates a four hydrogen bond structure in the system.</p><p><strong>Received:</strong> 13 July 2009, <strong>Revised:</strong> 29 December 2009, <strong>Accepted:</strong> 7 February 2010; <strong>Edited by:</strong> S. A. Cannas; <strong>Reviewed by:</strong> P. Netz, Inst. de Química, Univ. Federal do Rio Grande do Sul, Brazil; <strong>DOI:</strong> 10.4279/PIP.020001</p>http://www.papersinphysics.org/index.php/papersinphysics/article/view/10/pdf10SPC/E waterhydrogen bondsq-exponentialwater structurewater dynamics |
| spellingShingle | M. G. Campo Structural and dynamic properties of SPC/E water Papers in Physics SPC/E water hydrogen bonds q-exponential water structure water dynamics |
| title | Structural and dynamic properties of SPC/E water |
| title_full | Structural and dynamic properties of SPC/E water |
| title_fullStr | Structural and dynamic properties of SPC/E water |
| title_full_unstemmed | Structural and dynamic properties of SPC/E water |
| title_short | Structural and dynamic properties of SPC/E water |
| title_sort | structural and dynamic properties of spc e water |
| topic | SPC/E water hydrogen bonds q-exponential water structure water dynamics |
| url | http://www.papersinphysics.org/index.php/papersinphysics/article/view/10/pdf10 |
| work_keys_str_mv | AT mgcampo structuralanddynamicpropertiesofspcewater |