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Melting points of water models: Current situation. 水模型的熔点:现状。
The Journal of chemical physics Pub Date : 2022-06-07 DOI: 10.1063/5.0093815
S. Blázquez, C. Vega
{"title":"Melting points of water models: Current situation.","authors":"S. Blázquez, C. Vega","doi":"10.1063/5.0093815","DOIUrl":"https://doi.org/10.1063/5.0093815","url":null,"abstract":"By using the direct coexistence method, we have calculated the melting points of ice Ih at normal pressure for three recently proposed water models, namely, TIP3P-FB, TIP4P-FB, and TIP4P-D. We obtained Tm = 216 K for TIP3P-FB, Tm = 242 K for TIP4P-FB, and Tm = 247 K for TIP4P-D. We revisited the melting point of TIP4P/2005 and TIP5P obtaining Tm = 250 and 274 K, respectively. We summarize the current situation of the melting point of ice Ih for a number of water models and conclude that no model is yet able to simultaneously reproduce the melting temperature of ice Ih and the temperature of the maximum in density at room pressure. This probably points toward our both still incomplete knowledge of the potential energy surface of water and the necessity of incorporating nuclear quantum effects to describe both properties simultaneously.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"129 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133190369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study. 当纳米尺度上的聚结和烧结机制根本不同时:分子动力学研究。
The Journal of chemical physics Pub Date : 2022-06-07 DOI: 10.1063/5.0075748
V. Samsonov, I. Talyzin, V. Puytov, S. Vasilyev, A. A. Romanov, M. Alymov
{"title":"When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study.","authors":"V. Samsonov, I. Talyzin, V. Puytov, S. Vasilyev, A. A. Romanov, M. Alymov","doi":"10.1063/5.0075748","DOIUrl":"https://doi.org/10.1063/5.0075748","url":null,"abstract":"Employing classical isothermal molecular dynamics, we simulated coalescence of mesoscopic Au nanodroplets, containing from several thousands to several hundred thousands of atoms, and sintering of mesoscopic solid Au nanoparticles. For our atomistic simulations, we used the embedded atom method. The employed open access program large-scale atomic/molecular massively parallel simulator makes it possible to realize parallel graphical processing unit calculations. We have made a conclusion that the regularities and mechanisms of the nanodroplet coalescence (temperature is higher than the nanoparticle melting temperature) and of the solid nanoparticle sintering differ from each other. We have also concluded that the nanodroplet coalescence may be interpreted as a hydrodynamic phenomenon at the nanoscale whereas sintering of solid nanoparticles is a much more complex phenomenon related to different mechanisms, including collective rearrangements of atoms, the surface diffusion, and other types of diffusion. At the same time, collective rearrangements of atoms relate not only to the solid nanoparticle sintering but also to the nanodroplet coalescence. In general, our molecular dynamics results on sintering of Au nanoparticles consisting of 10 000-30 000 atoms agree with the Ferrando-Minnai kinetic trapping concept that was earlier confirmed in molecular dynamics experiments on Au nanoclusters consisting of about 100 atoms.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"156 21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129789669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
CH4, an ab initio story of an archetypal species. CH4，一个原型物种从头开始的故事。
The Journal of chemical physics Pub Date : 2022-06-07 DOI: 10.1063/5.0088788
A. Kalemos
{"title":"CH4, an ab initio story of an archetypal species.","authors":"A. Kalemos","doi":"10.1063/5.0088788","DOIUrl":"https://doi.org/10.1063/5.0088788","url":null,"abstract":"The methane molecule is an archetypal species in the whole of chemistry for its ability to form four bonds that result in a myriad of compounds of chemical and biological importance. The hybrid orbitals involved in the bonding have been scrutinized for too many decades but only lately under the ab initio microscope. In this study, we detail the formation routes CHn + (4 - n) H → CH4 (n = 0, 1, and 2) both diabatically and adiabatically with the help of established computational techniques. The evolution of the Mulliken populations, of the non-adiabatic matrix coupling elements, and of the Kotani spin functions along the dissociation paths and finally the shape of the diabatic curves unambiguously point to a parental C atom of an excited 2s12p3 electronic configuration.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125818190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Transport properties of n-ethylene glycol aqueous solutions with focus on triethylene glycol-water. 正乙二醇水溶液的输运性质，重点是三乙二醇-水。
The Journal of chemical physics Pub Date : 2022-06-07 DOI: 10.1063/5.0091902
C. Santos, M. C. Barros, A. C. Ribeiro, M. Bou-Ali, A. Mialdun, V. Shevtsova
{"title":"Transport properties of n-ethylene glycol aqueous solutions with focus on triethylene glycol-water.","authors":"C. Santos, M. C. Barros, A. C. Ribeiro, M. Bou-Ali, A. Mialdun, V. Shevtsova","doi":"10.1063/5.0091902","DOIUrl":"https://doi.org/10.1063/5.0091902","url":null,"abstract":"Soret effect and diffusion in triethylene glycol (TEG)-water mixtures were investigated as a function of concentration at 25 °C by means of optical digital interferometry, with the use of a classical Soret cell. Diffusion D, thermal diffusion DT, and Soret ST coefficients are described for the full concentration range and an analysis is made individually for TEG-water mixture and within a series of n-ethylene glycol (n-EG) aqueous systems. All coefficients decrease with increasing the concentration of TEG and n-EG. ST shows a change of sign with concentration, and this change is directly related to the ability of the n-EG molecule to establish hydrogen bonding with water. Diffusion and thermal diffusion coefficients present a plateau behavior with increasing concentration, showing the occurrence of changes in the preferential interactions in aqueous solution with concentration and meaning that, at high TEG composition, ether oxygens can be involved in the molecular interactions.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133808907","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering. 基于小角中子散射的聚[3-(丙烯酰胺丙基-二甲基铵)丙基-1-磺酸盐]温度依赖单链结构
The Journal of chemical physics Pub Date : 2022-06-07 DOI: 10.1063/5.0093158
Phillip D. Pickett, Yuanchi Ma, Michael Lueckheide, Y. Mao, V. Prabhu
{"title":"Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering.","authors":"Phillip D. Pickett, Yuanchi Ma, Michael Lueckheide, Y. Mao, V. Prabhu","doi":"10.1063/5.0093158","DOIUrl":"https://doi.org/10.1063/5.0093158","url":null,"abstract":"Responsive polyzwitterionic materials have become important for a range of applications such as environmental remediation and targeted drug delivery. Much is known about the macroscopic phase-behaviors of such materials, but how the smaller scale single-chain structures of polyzwitterions respond to external stimuli is not well understood, especially at temperatures close to their phase boundaries. Such chain conformation responses are important in directing larger-scale associative properties. Here, we study the temperature dependent single-chain structure of a model polysulfobetaine, poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate], using small angle neutron scattering. In the absence of salt, we find that temperature has a large effect on solvent quality with a decreasing trend from good solvent conditions at 50 °C to poor solvent at 10 °C (a temperature just above the cloud point of 7.6 °C) and an estimated theta temperature of 39 °C. When 100 mM NaCl is present, the solvent quality is good with weak temperature dependence. Without salt present, the polymer chain appears to have a nearly Gaussian coil conformation and the backbone becomes slightly more rigid as the temperature is lowered to the cloud point as determined by the Debye-local rod model on a Kratky plot. The addition of salt has a notable effect on the intra-chain correlations where an increase in chain dimensions to a swollen coil conformation and an increase in chain rigidity is observed at 100 mM NaCl in D2O, however, with a negligible temperature dependence.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123837549","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Understanding the performance differences between solution and vacuum deposited OLEDs: A computational approach. 了解溶液沉积和真空沉积oled之间的性能差异:一种计算方法。
The Journal of chemical physics Pub Date : 2022-06-07 DOI: 10.1063/5.0091142
S. Sanderson, G. Vamvounis, A. Mark, P. Burn, R. White, B. Philippa
{"title":"Understanding the performance differences between solution and vacuum deposited OLEDs: A computational approach.","authors":"S. Sanderson, G. Vamvounis, A. Mark, P. Burn, R. White, B. Philippa","doi":"10.1063/5.0091142","DOIUrl":"https://doi.org/10.1063/5.0091142","url":null,"abstract":"Solution-processing of organic light-emitting diode films has potential advantages in terms of cost and scalability over vacuum-deposition for large area applications. However, solution processed small molecule films can have lower overall device performance. Here, novel molecular dynamics techniques are developed to enable faster simulation of solvent evaporation that occurs during solution processing and give films of thicknesses relevant to real devices. All-atom molecular dynamics simulations are then used in combination with kinetic Monte Carlo transport modeling to examine how differences in morphology stemming from solution or vacuum film deposition affect charge transport and exciton dynamics in films consisting of light-emitting bis(2-phenylpyridine)(acetylacetonate)iridium(III) [Ir(ppy)2(acac)] guest molecules in a 4,4'-bis(N-carbazolyl)biphenyl host. While the structures of the films deposited from vacuum and solution were found to differ, critically, only minor variations in the transport properties were predicted by the simulations even if trapped solvent was present.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"396 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116331176","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Computational materials discovery. 计算材料发现。
The Journal of chemical physics Pub Date : 2022-06-07 DOI: 10.1039/9781788010122
Josiah Roberts, E. Zurek
{"title":"Computational materials discovery.","authors":"Josiah Roberts, E. Zurek","doi":"10.1039/9781788010122","DOIUrl":"https://doi.org/10.1039/9781788010122","url":null,"abstract":"","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"39 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128410954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
Photo-oxygenation of water media using photoactive plasmonic nanocomposites. 利用光活性等离子体纳米复合材料对水介质进行光氧化。
The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0094408
A. S. Saratovskii, K. Senchik, A. Karavaeva, S. Evstropiev, N. Nikonorov
{"title":"Photo-oxygenation of water media using photoactive plasmonic nanocomposites.","authors":"A. S. Saratovskii, K. Senchik, A. Karavaeva, S. Evstropiev, N. Nikonorov","doi":"10.1063/5.0094408","DOIUrl":"https://doi.org/10.1063/5.0094408","url":null,"abstract":"Plasmonic nanocomposites ZnO-Ag and ZnO-SnO2-Ag(AgCl) were prepared by the polymer-salt method, and their structure and morphology were studied using XRD and SEM analyses. It was found that the addition of photoactive inorganic nanocomposites ZnO-Ag and ZnO-SnO2-Ag(AgCl) in pure water significantly enhances the effectiveness of its disinfection and purification during UV treatment and provides the effective water oxygenation. Oxygen photogeneration under blue light (λex. = 405 nm) can be related to the plasmon-excitation processes in ZnO-SnO2-Ag(AgCl) composites. Prepared composites demonstrate antibacterial activity against both Gram-positive and Gram-negative bacteria. The increase of Ag content in ZnO-Ag and ZnO-SnO2-Ag(AgCl) composites significantly enhances their antibacterial activity.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"318 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128734057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2D electronic-vibrational spectroscopy with classical trajectories. 二维电子振动光谱与经典轨迹。
The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0090868
Kritanjan Polley, Roger F Loring
{"title":"2D electronic-vibrational spectroscopy with classical trajectories.","authors":"Kritanjan Polley, Roger F Loring","doi":"10.1063/5.0090868","DOIUrl":"https://doi.org/10.1063/5.0090868","url":null,"abstract":"Two-dimensional electronic-vibrational (2DEV) spectra have the capacity to probe electron-nuclear interactions in molecules by measuring correlations between initial electronic excitations and vibrational transitions at a later time. The trajectory-based semiclassical optimized mean trajectory approach is applied to compute 2DEV spectra for a system with excitonically coupled electronic excited states vibronically coupled to a chromophore vibration. The chromophore mode is in turn coupled to a bath, inducing redistribution of vibrational populations. The lineshapes and delay-time dynamics of the resulting spectra compare well with benchmark calculations, both at the level of the observable and with respect to contributions from distinct spectroscopic processes.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"52 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121439299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Fluorescent molecular rotor probes nanosecond viscosity changes. 荧光分子转子探测纳秒级粘度变化。
The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0092248
F. Caporaletti, M. Bittermann, D. Bonn, S. Woutersen
{"title":"Fluorescent molecular rotor probes nanosecond viscosity changes.","authors":"F. Caporaletti, M. Bittermann, D. Bonn, S. Woutersen","doi":"10.1063/5.0092248","DOIUrl":"https://doi.org/10.1063/5.0092248","url":null,"abstract":"Viscosity is a key property of liquids, but it is difficult to measure in short-lived, metastable samples due to the long measuring times required by conventional rheology. Here, we show how this problem can be solved by using fluorescent molecular rotors. The excited-state fluorescence decay rate of these molecules is sensitive to the viscosity of their local environment, and by combining pulsed laser excitation with time-resolved fluorescence detection, we can measure viscosities with a time resolution of a few ns. We demonstrate this by measuring in real time the viscosity change in glycerol induced by a nanosecond temperature jump. This new approach makes it possible to measure the viscosity of extremely short-lived states of matter.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"156 20 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130448135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
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