György Hantal

György Hantal
Massachusetts Institute of Technology | MIT · Department of Civil and Environmental Engineering

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34
Publications
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935
Citations

Publications

Publications (34)
Article
We computed the pressure-temperature phase diagram of the hard-core two-scale ramp potential in two-dimensions, with the parameterisation originally suggested by Jagla [E. A. Jagla, Phys. Rev. E, 63, 061501 (2001)], as well as with a series of systematically modified variants of the model to reveal the sensitivity of the stability of phases. The ne...
Preprint
To reach a deeper understanding of fluid interfaces it is necessary to identify a meaningful coarse-graining length that separates intrinsic fluctuations from capillary ones, given the lack of a proper statistical mechanical definition of the latter. Here, with the help of unsupervised learning techniques, we introduce a new length scale based on t...
Article
Full-text available
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla [Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed that the phase diagram of the Jagla potential is significantly richer than previously anticipated, and we identified a famil...
Preprint
Full-text available
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla[E. A. Jagla, Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed that the phase diagram of the Jagla potential is significantly richer than previously anticipated, and we identi...
Article
The distribution of ions in the proximity of the liquid-vapor interface of their aqueous solution has been the subject of an intense debate during the last decade. The effects of ionic polarizability have been one of its salient aspects. Much less has been said about the corresponding dynamical properties, which are substantially unexplored. Here,...
Article
The surface tension of all aqueous alkali halide solutions is higher than that of pure water. According to the Gibbs adsorption equation, this indicates a net depletion of these ions in the interfacial region. However, simulations and experiments show that large, soft ions, such as I-, can accumulate at the liquid/vapor interface. The presence of a...
Article
Full-text available
We have investigated the surface tension contributions of the counterions, surfactant headgroups and tails, and water molecules in aqueous alkali dodecyl sulfate (DS) solutions close to the saturated surface concentration by analyzing the lateral pressure profile contribution of these components using molecular dynamics simulations. For this purpos...
Article
The interfacial tension in binary fluids emerges ultimately from the uneven interaction between its two components. In simple cases, where one of the two components is polar, and the other is not, it is possible to employ empirical relations, such as the Antonov rule, to estimate, to some extent, the interfacial tension of the binary fluid from tho...
Article
Computer simulations of four lipid membranes of different compositions, namely neat DPPC and PSM, and equimolar DPPC-cholesterol and PSM-cholesterol mixtures, are performed in the presence and absence of the general anesthetics diethylether and sevoflurane both at 1 and 600 bar. The results are analyzed in order to identify membrane properties that...
Article
Full-text available
Pytim is a versatile python framework for the analysis of interfacial properties in molecular simulations. The code implements several algorithms for the identification of instantaneous interfaces of arbitrary shape, and analysis tools written specifically for the study of interfacial properties, such as intrinsic profiles. The code is written in t...
Article
Full-text available
The inherent computational cost of molecular simulations limits their use to the study of nanometric systems with potentially strong size effects. In the case of fracture mechanics, size effects due to yielding at the crack tip can affect strongly the mechanical response of small systems. In this paper we consider two examples: a silica crystal for...
Article
The elastic and failure properties of a typical clay, illite, are investigated using molecular simulation. We employ a reactive (ReaxFF) and a non-reactive (ClayFF) force field to assess the elastic properties of the clay. As far as failure is concerned, ReaxFF was used throughout the study; however, some calculations were also performed with ClayF...
Article
Interest in gas shale, a novel source rock of natural gas, has increased tremendously in recent years. Better understanding of the kerogen–rock interaction is of crucial importance for efficient gas extraction and, hence, asset management. In this study, we explore the possible chemical bonds between kerogen and silica, one of the most predominant...
Article
Full-text available
The adsorption of four aromatic hydrocarbon compounds, benzene, naphthalene, anthracene, and phenanthrene, at the surface of Ih ice is investigated by grand canonical Monte Carlo (GCMC) computer simulation under tropospheric conditions at 200 K. By systematic variation of the value of adsorbate chemical potential in the simulations, the adsorption...
Article
In this paper, we apply novel intrinsic analysis methods, coupled with bivariate orientation analysis, to obtain a detailed picture of the molecular-level structure of ionic liquid surfaces. We observe pronounced layering at the interface, alternating non-polar with ionic regions. The outermost regions of the surface are populated by alkyl chains,...
Article
We present the first intrinsic analysis of the surface of the [bmim][PF(6)] room-temperature ionic liquid. Our detailed analysis reveals unprecedented details about the structure of the interface by providing the relative prevalence of different molecular orientations. These results suggest that experimental data should be reinterpreted considering...
Article
In the present paper, we apply our new semi-empirical method to characterize the oxidation by OH of a series of large polycyclic aromatic hydrocarbons (PAHs) adsorbed on a soot surface modeled by a large graphene-like cluster. This method is based on an electrostatic and induction contribution calculated at the SCF AM1 level to which a sum of two-b...
Article
Substantial improvements in the molecular level understanding of fluid interfaces have recently been achieved by recognizing the importance of detecting the intrinsic surface of the coexisting condensed phases in computer simulations (i.e., after the removal of corrugations caused by capillary waves) and by developing several methods for identifyin...
Article
Full-text available
The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types of model soot particles. These soot models are constructed by first removing atoms from onion-fullerene structures in order to create randomly distributed pores inside the soot, and then performing molecular dynamics simulations...
Article
Molecular dynamics simulations of the interface of water with four different apolar phases, namely water vapour, liquid carbon tetrachloride, liquid dichloromethane (DCM) and liquid dichloroethane (DCE) are performed on the canonical ensemble at 298 K. The resulting configurations are analysed using the novel method of identification of the truly i...
Article
The properties of the water−dichloromethane (DCM) liquid/liquid interface are investigated by molecular dynamics computer simulation. The results are analyzed in terms of the novel identification of truly interfacial molecules (ITIM) method. In this way, the molecules constituting the first molecular layer beneath the interface as well as those bel...
Article
Full-text available
In the present paper, we have used a new semi-empirical method to characterise the oxidation by OH of a benzene molecule adsorbed on a soot surface modelled by a graphene-like cluster. This method is based on an electrostatic and induction contribution calculated at the self-consistent field AM1 level associated with a sum of two-body dispersion te...
Article
Full-text available
A general formalism for introducing nuclear quantum effects in the expression of the quantum time correlation function of an operator in a multilevel electronic system is presented in the adiabatic limit. The final formula includes the nuclear quantum time correlation functions of the operator matrix elements, of the energy gap, and their cross ter...
Article
Understanding the aviation's impact on atmospheric chemistry, radiative forcing, and climate change, is a challenging task of great importance. In spite of the efforts undertaken to date by the scientific community, there is a lack of knowledge about the structure, the morphology, the composition, and the physico-chemical properties of aircraft eng...
Article
The adsorption isotherm of acetone at the surface of I(h) ice has been determined by a set of grand canonical Monte Carlo simulations at 200 K, by varying the chemical potential of acetone in the simulations. The obtained isotherm can be described by the Langmuir theory up to a certain relative pressure value (i.e., about 0.07); above which the iso...
Article
The adsorption isotherm of formic acid on proton disordered hexagonal (I(h)) ice is determined by computer simulation (grand canonical Monte Carlo, GCMC) at 200 K and by experiments (flow tube measurements) at 187, 197, 209 and 221 K. The simulation results are in a good agreement with the experimental data; all of the deviations can be explained b...
Article
A new method is presented to identify the truly interfacial molecules at fluid/fluid interfaces seen at molecular resolution, a situation that regularly occurs in computer simulations. In the new method, the surface is scanned by moving a probe sphere of a given radius along a large set of test lines that are perpendicular to the plane of the inter...
Article
The adsorption characteristics of small, partially oxidized hydrocarbons, such as methanol, formaldehyde, ethanol and acetic acid molecules on an ice Ih(0001) proton disordered crystal have been studied on the basis of computer simulations performed at tropospheric temperatures. Molecular dynamics simulations as well as Grand Canonical Monte Carlo...
Article
The adsorption isotherm of formaldehyde at the surface of I(h) ice has been calculated at 200 K by performing a set of grand canonical Monte Carlo simulations, systematically varying the chemical potential of formaldehyde. In a clear contrast to other partially oxidized small hydrocarbons (POHs), such as methanol, the obtained isotherm does not sho...
Article
To test the validity of currently used adsorption theories and understand the origin of the lack of their ability of adequately describing existing surface tension measurement data, we have performed a series of molecular dynamics simulations of the adsorption layer of alkali decyl sulfate at the vapor/aqueous solution interface. The simulations ha...

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