We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as theoretical tools. The fluid models are adopted from the work of Clark et al. [Mol. Phys., 2006 104, 3561]. They reproduce the bulk water vapor-liquid coexistence envelope adequately. Our principal focus is on changes of topology of the phase diagram of confined water and establishing trends of behavior of the crossover temperature between condensation and evaporation on the strength of water-graphite interaction potential. Growth of the water film on the pore walls is illustrated in terms of the density profiles. Theoretical results are discussed in context of computer simulation findings for water models in pores.
{"title":"Phase behavior of water-like models in nanoscopic pores of slit shape. Predictions from a density functional theory","authors":"O. Pizio, S. Sokołowski, V. M. Trejos","doi":"10.5488/CMP.24.33601","DOIUrl":"https://doi.org/10.5488/CMP.24.33601","url":null,"abstract":"We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as theoretical tools. The fluid models are adopted from the work of Clark et al. [Mol. Phys., 2006 104, 3561]. They reproduce the bulk water vapor-liquid coexistence envelope adequately. Our principal focus is on changes of topology of the phase diagram of confined water and establishing trends of behavior of the crossover temperature between condensation and evaporation on the strength of water-graphite interaction potential. Growth of the water film on the pore walls is illustrated in terms of the density profiles. Theoretical results are discussed in context of computer simulation findings for water models in pores.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"1 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84957961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Various approaches are reviewed that use scaled particle theories to describe dumbbell fluids made of tangent or overlapped hard spheres. Expressions encountered in the literature are written in a form similar to that presented in the thermodynamic perturbation theory introduced by Wertheim for chains and developed in statistical associating fluid theory (SAFT). Analogies and differences observed in these two types of theoretical descriptions allow one to propose alternative theoretical expressions to describe dumbbell fluids with overlapping spheres.
{"title":"Relationship between thermodynamic perturbation and scaled particle theories for fused dimers fluids","authors":"O. Bernard","doi":"10.5488/CMP.24.33504","DOIUrl":"https://doi.org/10.5488/CMP.24.33504","url":null,"abstract":"Various approaches are reviewed that use scaled particle theories to describe dumbbell fluids made of tangent or overlapped hard spheres. Expressions encountered in the literature are written in a form similar to that presented in the thermodynamic perturbation theory introduced by Wertheim for chains and developed in statistical associating fluid theory (SAFT). Analogies and differences observed in these two types of theoretical descriptions allow one to propose alternative theoretical expressions to describe dumbbell fluids with overlapping spheres.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"109 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76112629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effects such as ring formation, steric hindrance and hydrogen bond cooperativity. The approach is validated by comparison to hydrogen bond structure data for liquid water.
{"title":"A simple second order thermodynamic perturbation theory for associating fluids","authors":"B. Marshall","doi":"10.5488/CMP.24.33602","DOIUrl":"https://doi.org/10.5488/CMP.24.33602","url":null,"abstract":"An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effects such as ring formation, steric hindrance and hydrogen bond cooperativity. The approach is validated by comparison to hydrogen bond structure data for liquid water.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"18 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85059420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Enskog theory is extended for the description of the self-diffusion coefficient of patchy colloidal fluid in disordered porous media. The theory includes the contact values of fluid-fluid and fluid-matrix pair distribution functions that are modified to include the dependence from the so-called probe particle porosity, φ, in order to correctly describe the effects of trapping the fluid particles by a matrix. The proposed expressions for the modified contact values of fluid-fluid and fluid-matrix pair distribution functions include three terms. Namely, a hard sphere contribution obtained by us in the previous work [Holovko M. F., Korvatska M. Ya., Condens. Matter Phys., 2020, 23, 23605], the depletion contribution connected with the cluster-cluster and cluster-matrix repulsion and the intramolecular correlation inside the cluster. It is shown that the last term leads to a remarkable decrease of the self-diffusion coefficient at a low fluid density. With a decreasing matrix porosity, this effect becomes weaker. For intermediate fluid densities, the depletion contribution leads to an increase of the self-diffusion coefficient in comparison with the hard sphere fluid. For a sufficiently dense fluid, the self-diffusion coefficient strongly decreases due to a hard sphere effect. The influence of the cluster size and the type of clusters as well as of the parameters of porous media is investigated and discussed in detail.
扩展了Enskog理论，用于描述无序多孔介质中片状胶体流体的自扩散系数。该理论包括流体-流体和流体-矩阵对分布函数的接触值，这些函数经过修改，包括对所谓的探针颗粒孔隙度φ的依赖，以便正确描述由矩阵捕获流体颗粒的影响。提出的流体-流体和流体-矩阵对分布函数的修正接触值表达式包括三个项。也就是说，我们在之前的工作中获得的硬球贡献[Holovko M. F.， Korvatska M. Ya.]。提供者。物理问题。[j]，[2020, 23, 23605]，耗竭贡献与团簇-团簇和团簇-矩阵斥力以及团簇内部的分子内相关有关。结果表明，在低流体密度下，最后一项导致自扩散系数显著降低。随着基质孔隙度的降低，这种影响会减弱。对于中等密度的流体，与硬球流体相比，耗尽贡献导致自扩散系数增加。对于足够致密的流体，由于硬球效应，自扩散系数大大降低。研究并详细讨论了团簇大小、团簇类型以及多孔介质参数的影响。
{"title":"Clustering effects on the diffusion of patchy colloids in disordered porous media","authors":"M. Holovko, M. Korvatska","doi":"10.5488/CMP.24.33605","DOIUrl":"https://doi.org/10.5488/CMP.24.33605","url":null,"abstract":"Enskog theory is extended for the description of the self-diffusion coefficient of patchy colloidal fluid in disordered porous media. The theory includes the contact values of fluid-fluid and fluid-matrix pair distribution functions that are modified to include the dependence from the so-called probe particle porosity, φ, in order to correctly describe the effects of trapping the fluid particles by a matrix. The proposed expressions for the modified contact values of fluid-fluid and fluid-matrix pair distribution functions include three terms. Namely, a hard sphere contribution obtained by us in the previous work [Holovko M. F., Korvatska M. Ya., Condens. Matter Phys., 2020, 23, 23605], the depletion contribution connected with the cluster-cluster and cluster-matrix repulsion and the intramolecular correlation inside the cluster. It is shown that the last term leads to a remarkable decrease of the self-diffusion coefficient at a low fluid density. With a decreasing matrix porosity, this effect becomes weaker. For intermediate fluid densities, the depletion contribution leads to an increase of the self-diffusion coefficient in comparison with the hard sphere fluid. For a sufficiently dense fluid, the self-diffusion coefficient strongly decreases due to a hard sphere effect. The influence of the cluster size and the type of clusters as well as of the parameters of porous media is investigated and discussed in detail.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"15 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83677281","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A model system of highly asymmetric polyelectrolyte with directional short-range attractive interactions was studied by canonical Monte Carlo computer simulations. Comparison of MC data with previously published theoretical results shows good agreement. For moderate values of binding energies, which matches those of molecular docking, a dynamic equilibrium between free and dimerized macroions is observed. Fraction of dimerized macroions depends on macroion concentration, binding energy magnitude, and on the valency of small counterions. Divalent counterions induce an effective attraction between macroions and enhance dimerization. This effect is most notable at low to moderate macroion concentrations.
{"title":"Electrostatically assisted macroion association","authors":"J. Reščiš","doi":"10.5488/CMP.24.33502","DOIUrl":"https://doi.org/10.5488/CMP.24.33502","url":null,"abstract":"A model system of highly asymmetric polyelectrolyte with directional short-range attractive interactions was studied by canonical Monte Carlo computer simulations. Comparison of MC data with previously published theoretical results shows good agreement. For moderate values of binding energies, which matches those of molecular docking, a dynamic equilibrium between free and dimerized macroions is observed. Fraction of dimerized macroions depends on macroion concentration, binding energy magnitude, and on the valency of small counterions. Divalent counterions induce an effective attraction between macroions and enhance dimerization. This effect is most notable at low to moderate macroion concentrations.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"31 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73117184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We analyse the effects of the environment (solvent quality, presence of extended structures - crowded environment) that may have impact on the order of the transition between denaturated and bounded DNA states and lead to changes in the scaling laws that govern conformational properties of DNA strands. We find that the effects studied significantly influence the strength of the first order transition. To this end, we re-consider the Poland-Scheraga model and apply a polymer field theory to calculate entropic exponents associated with the denaturated loop distribution. For the d = 3 case, the corresponding diverging ε = 4-d expansions are evaluated by restoring their convergence via the resummation technique. For the space dimension d = 2, the exponents are deduced from mapping the polymer model onto a two-dimensional random lattice, i.e., in the presence of quantum gravity. We also show that the first order transition is further strengthened by the presence of extended impenetrable regions in a solvent that restrict the number of the macromolecule configurations.
{"title":"DNA thermal denaturation by polymer field theory approach: effects of the environment","authors":"Y. Holovatch, C. von Ferber, Y. Honchar","doi":"10.5488/CMP.24.33603","DOIUrl":"https://doi.org/10.5488/CMP.24.33603","url":null,"abstract":"We analyse the effects of the environment (solvent quality, presence of extended structures - crowded environment) that may have impact on the order of the transition between denaturated and bounded DNA states and lead to changes in the scaling laws that govern conformational properties of DNA strands. We find that the effects studied significantly influence the strength of the first order transition. To this end, we re-consider the Poland-Scheraga model and apply a polymer field theory to calculate entropic exponents associated with the denaturated loop distribution. For the d = 3 case, the corresponding diverging ε = 4-d expansions are evaluated by restoring their convergence via the resummation technique. For the space dimension d = 2, the exponents are deduced from mapping the polymer model onto a two-dimensional random lattice, i.e., in the presence of quantum gravity. We also show that the first order transition is further strengthened by the presence of extended impenetrable regions in a solvent that restrict the number of the macromolecule configurations.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"120 3 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88757567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The equilibrium states of one-dimensional proton conductors in the systems with hydrogen bonds are investigated. Our extended hard-core boson lattice model includes short-range interactions between hydrogen ions, their transfer along the hydrogen bonds with two-minima local anharmonic potential, as well as their inter-bond hopping, and the modulating field is taken into account. The exact diagonalization method for finite one-dimensional system with periodic boundary conditions is used. The existence of various phases of the system at T = 0, depending on the values of short-range interactions between particles and the modulating field strength, is established by analyzing the character of the obtained frequency dependence of one-particle spectral density; the phase diagrams are built.
{"title":"One-particle spectral densities and phase diagrams of one-dimensional proton conductors","authors":"R. Stetsiv","doi":"10.5488/CMP.24.23704","DOIUrl":"https://doi.org/10.5488/CMP.24.23704","url":null,"abstract":"The equilibrium states of one-dimensional proton conductors in the systems with hydrogen bonds are investigated. Our extended hard-core boson lattice model includes short-range interactions between hydrogen ions, their transfer along the hydrogen bonds with two-minima local anharmonic potential, as well as their inter-bond hopping, and the modulating field is taken into account. The exact diagonalization method for finite one-dimensional system with periodic boundary conditions is used. The existence of various phases of the system at T = 0, depending on the values of short-range interactions between particles and the modulating field strength, is established by analyzing the character of the obtained frequency dependence of one-particle spectral density; the phase diagrams are built.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"14 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76420650","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The dependence of the current density on the phase difference is investigated considering the layered superconducting structures of a SIS’IS type. To simplify the calculations, the quasiclassical equations for the Green’s functions in a t-representation are derived. An order parameter is considered as a piecewise constant function. To consider the general case, no restrictions on the dielectric layer transparency and the thickness of the intermediate layer are imposed. It was found that a new analytical expression for the current-phase relation can be used with the aim to obtain a number of previously known results arising in particular cases.
{"title":"Current-phase relation in layered superconducting structures of SIS’IS type","authors":"A. Shutovskyi, V. Sakhnyuk","doi":"10.5488/CMP.24.23701","DOIUrl":"https://doi.org/10.5488/CMP.24.23701","url":null,"abstract":"The dependence of the current density on the phase difference is investigated considering the layered superconducting structures of a SIS’IS type. To simplify the calculations, the quasiclassical equations for the Green’s functions in a t-representation are derived. An order parameter is considered as a piecewise constant function. To consider the general case, no restrictions on the dielectric layer transparency and the thickness of the intermediate layer are imposed. It was found that a new analytical expression for the current-phase relation can be used with the aim to obtain a number of previously known results arising in particular cases.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"31 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76987511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Kashuba, B. Andriyevsky, H. Ilchuk, R. Petrus, T. Malyi, I. Semkiv
The electronic band structure and elastic properties of the Cd16Se15Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.
{"title":"Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study","authors":"A. Kashuba, B. Andriyevsky, H. Ilchuk, R. Petrus, T. Malyi, I. Semkiv","doi":"10.5488/CMP.24.23702","DOIUrl":"https://doi.org/10.5488/CMP.24.23702","url":null,"abstract":"The electronic band structure and elastic properties of the Cd16Se15Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"100 ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72553106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Structure and thermodynamics in restricted primitive model electrolytes are examined using three recently developed versions of a linear form of the modified Poisson-Boltzmann equation. Analytical expressions for the osmotic coefficient and the electrical part of the mean activity coefficient are obtained and the results for the osmotic and the mean activity coefficients are compared with that from the more established mean spherical approximation, symmetric Poisson-Boltzmann, modified Poisson-Boltzmann theories, and available Monte Carlo simulation results. The linear theories predict the thermodynamics to a remarkable degree of accuracy relative to the simulations and are consistent with the mean spherical approximation and modified Poisson-Boltzmann results. The predicted structure in the form of the radial distribution functions and the mean electrostatic potential also compare well with the corresponding results from the formal theories. The excess internal energy and the electrical part of the mean activity coefficient are shown to be identical analytically for the mean spherical approximation and the linear modified Poisson-Boltzmann theories.
{"title":"Structure and thermodynamics in the linear modified Poisson-Boltzmann theories in restricted primitive model electrolytes","authors":"L. B. Bhuiyan","doi":"10.5488/CMP.24.23801","DOIUrl":"https://doi.org/10.5488/CMP.24.23801","url":null,"abstract":"Structure and thermodynamics in restricted primitive model electrolytes are examined using three recently developed versions of a linear form of the modified Poisson-Boltzmann equation. Analytical expressions for the osmotic coefficient and the electrical part of the mean activity coefficient are obtained and the results for the osmotic and the mean activity coefficients are compared with that from the more established mean spherical approximation, symmetric Poisson-Boltzmann, modified Poisson-Boltzmann theories, and available Monte Carlo simulation results. The linear theories predict the thermodynamics to a remarkable degree of accuracy relative to the simulations and are consistent with the mean spherical approximation and modified Poisson-Boltzmann results. The predicted structure in the form of the radial distribution functions and the mean electrostatic potential also compare well with the corresponding results from the formal theories. The excess internal energy and the electrical part of the mean activity coefficient are shown to be identical analytically for the mean spherical approximation and the linear modified Poisson-Boltzmann theories.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":"89 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2021-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86857100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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