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1.
RSC Adv ; 12(55): 36002-36011, 2022 Dec 12.
Article in English | MEDLINE | ID: mdl-36545063

ABSTRACT

Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of 4-sulfobenzenediazonium salts (4SBD) as bandgap modifier in graphene. The signature of unpaired spins is evidenced near the Fermi level owing to the symmetry breaking of graphene sublattices. 4SBD-chemisorbed on graphene is found to be electronically sensitive to the presence of ammonia NH3 with increasing gas concentration.

2.
J Chem Phys ; 142(19): 194708, 2015 May 21.
Article in English | MEDLINE | ID: mdl-26001474

ABSTRACT

We apply a field-theoretical approach to study the structure and thermodynamics of a two-Yukawa fluid confined by a hard wall. We derive mean field equations allowing for numerical evaluation of the density profile which is compared to analytical estimations. Beyond the mean field approximation, analytical expressions for the free energy, the pressure, and the correlation function are derived. Subsequently, contributions to the density profile and the adsorption coefficient due to Gaussian fluctuations are found. Both the mean field and the fluctuation terms of the density profile are shown to satisfy the contact theorem. We further use the contact theorem to improve the Gaussian approximation for the density profile based on a better approximation for the bulk pressure. The results obtained are compared to computer simulation data.

3.
J Chem Phys ; 142(1): 014705, 2015 Jan 07.
Article in English | MEDLINE | ID: mdl-25573576

ABSTRACT

In this paper, from the Born-Green-Yvon equation, we formulate a general expression for the contact value of the singlet distribution function for anisotropic fluids near a hard wall. This expression consists of two separate contributions. One is related to the bulk partial pressure for a given orientation of the molecules. The second is related to the anchoring phenomena and is characterized by the direct interaction between the molecules and the wall. Given this relation, we formulate the contact theorems for the density and order parameter profiles. The results are illustrated by the case of a nematic fluid near a hard wall.

4.
J Phys Chem B ; 113(7): 2006-12, 2009 Feb 19.
Article in English | MEDLINE | ID: mdl-19173565

ABSTRACT

In this paper, we discuss the phenomenon of a spontaneous polarization of a neutral hard planar interface for valence asymmetric Coulombic systems. Within a field theoretical description, we account for the existence of nontrivial charge density and electric potential profiles. The analysis of the phenomenon shows that the effect is related to combinatorics in relation with the existence of the two independent species cations and anions. This simple and basic feature is related to the quantum mechanical properties of the system. The theoretical results are compared with numerical simulations data and are shown to be in very good agreement, which a fortiori justifies our physical interpretation.

5.
J Chem Phys ; 128(17): 174702, 2008 May 07.
Article in English | MEDLINE | ID: mdl-18465931

ABSTRACT

In this paper, we generalize a recently derived expression of the contact value of the charge profile for the case of nonsymmetrical electrolytes. For the electrolytes with a single type of cation and anion, this relation can be presented as the sum of three contributions. One of them is the normal component of the Maxwell electrostatic stress tensor. The second one is the surface electrostatic property, which is defined as the integral of the product of the gradient of the electrical potential and the density distribution function of coions. The third term is the bulk contribution, which is defined by the sum for anions and for cations of the product of their charge and their partial pressure. For noncharged surfaces, only the last two terms are present and have the same sign in the case of size asymmetry. In the case of charge asymmetry, the contact value of the charge profile is the result of the competitions of bulk and surface terms in which the bulk term is dominant. Using both the contact theorems for the density and the charge profiles, the exact expressions for the contact values of the profiles of coions and counterions are obtained and some related properties are discussed. A semiempirical expression of the contact value of the charge profile is discussed in relation to our exact result.

6.
J Chem Phys ; 127(1): 014106, 2007 Jul 07.
Article in English | MEDLINE | ID: mdl-17627336

ABSTRACT

In this paper the contact value of the charge profile at a charged interface is presented as the sum of the normal component of the Maxwell electrostatic tensor and a new electrostatic property defined by the integral from the product of the gradient of the electrical potential and the singlet distribution function of coions (ions with sign of the charge equal to that of the interface). On physical arguments, it is conjectured that this new property is a monotonic function of the electrical charge at the wall and is limited by the bulk electrolyte pressure for large electrical charges at the wall. Using the contact theorems for the density and the charge profiles, the exact expressions for the contact values of the profiles of coions and counterions are derived and some related general properties are discussed.

7.
J Chem Phys ; 123(23): 234705, 2005 Dec 15.
Article in English | MEDLINE | ID: mdl-16392942

ABSTRACT

In this paper, from the Born-Green-Yvon equations of the liquid-state theory, we derive a general expression for the charge-density contact value at charged interfaces. This relation is discussed, in particular, for symmetrical electrolytes. We emphasize an essential coupling between the electric properties and the density profile. Limiting behavior at small and large charges at the interface is discussed.

8.
Article in English | MEDLINE | ID: mdl-11088168

ABSTRACT

A field theory is used to describe an ionic solution in contact with a charged and adsorbing wall. The Hamiltonian, a functional of the ionic density fields, contains the entropy, the electrostatic energy, a nonlocal Van der Waals type contribution preventing sharp density variations, and an adsorption potential. The mean-field equations are solved numerically. However, they can be recasted so as to put in evidence a one parameter Lie group structure, which is a generalization of the charge-translation symmetry present in the Gouy-Chapman theory. There is a region in the charge-adsorption parameter space where this symmetry is broken, which corresponds to a desorption transition for the ionic species. The properties of this transition are investigated. Finally, this desorption phenomenon provides a simple explanation for a general feature in the properties of metal-electrolyte interfaces: the branching pattern observed in the experimental capacitance curves for a series of electrolytes. The part of the capacitance curves which is independent of the nature of the ions is related to the absence of interaction of the ionic species with the wall once the desorption takes place.

9.
Scand J Infect Dis ; 32(6): 675-7, 2000.
Article in English | MEDLINE | ID: mdl-11200380

ABSTRACT

Twelve immunocompetent adults with Mediterranean visceral leishmaniasis (VL) were treated with amphotericin B colloidal dispersion (ABCD; 2 mg/kg/d for 7 d). All patients showed rapid clinical response without significant adverse events. Two weeks after therapy they were parasitologically cured and no relapses occurred during 6 months. ABCD is a valid alternative in the management of Mediterranean VL in adult patients.


Subject(s)
Amphotericin B/therapeutic use , Antiprotozoal Agents/therapeutic use , Leishmaniasis, Visceral/drug therapy , Adult , Aged , Amphotericin B/administration & dosage , Amphotericin B/adverse effects , Antiprotozoal Agents/administration & dosage , Antiprotozoal Agents/adverse effects , Female , Humans , Immunocompetence , Leishmaniasis, Visceral/immunology , Male , Middle Aged , Treatment Outcome
10.
Clin Infect Dis ; 22(6): 938-43, 1996 Jun.
Article in English | MEDLINE | ID: mdl-8783690

ABSTRACT

We evaluated liposomal amphotericin B (AmBisome; Vestar, San Dimas, CA) administered to 88 immunocompetent patients (56 children) with visceral leishmaniasis (VL) caused by Leishmania infantum. Thirteen patients received 4 mg/kg on days 1-5 and 10 (total dose, 24 mg/kg), and all were cured; 42 received 3 mg/kg on days 1-5 and 10 (18 mg/kg), and 41 were cured; 32 received 3 mg/kg on days 1-4 and 10 (15 mg/kg), and 29 were cured (amastigotes were not cleared from 1 child, and 2 relapsed). One adult was cured with a total dose of 12mg/kg. The four children who were not cured received 3 mg/kg for 10 days; none had further relapses. There were no significant adverse events. For VL due to L. infantum, we recommended a total dose of AmBisome of > or = 20 mg/kg, given in > or = 5 doses of 3-4 mg/kg over > or = 10 days.


Subject(s)
Amphotericin B/administration & dosage , Leishmaniasis, Visceral/drug therapy , Adolescent , Adult , Amphotericin B/adverse effects , Animals , Antifungal Agents/administration & dosage , Child , Child, Preschool , Drug Administration Schedule , Drug Carriers , Female , Humans , Infant , Leishmania infantum/isolation & purification , Liposomes , Male , Middle Aged , Treatment Outcome
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